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SeaWolf-AI commited on 1 day ago

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bf52997

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1 Parent(s): 45fe5ce

19 boards across 5 categories; daily cap enforced

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Adds 14 ChEMBL time-split boards plus a re-curated solubility board (T/P2). Boards under 150 test compounds are not opened. Daily submission cap is now checked.

Files changed (30) hide show

app.py +369 -355
categories.json +128 -48
data/abl1_card.json +43 -0
data/abl1_test.json +1 -0
data/ache_card.json +43 -0
data/ache_test.json +1 -0
data/alk_card.json +43 -0
data/alk_test.json +1 -0
data/braf_card.json +43 -0
data/braf_test.json +1 -0
data/cdk2_card.json +43 -0
data/cdk2_test.json +1 -0
data/cox2_card.json +43 -0
data/cox2_test.json +1 -0
data/cyp2c9_card.json +43 -0
data/cyp2c9_test.json +1 -0
data/cyp2d6_card.json +43 -0
data/cyp2d6_test.json +1 -0
data/cyp3a4_card.json +43 -0
data/cyp3a4_test.json +1 -0
data/flt3_card.json +43 -0
data/flt3_test.json +1 -0
data/jak2_card.json +43 -0
data/jak2_test.json +0 -0
data/maob_card.json +43 -0
data/maob_test.json +1 -0
data/pi3ka_card.json +43 -0
data/pi3ka_test.json +0 -0
data/solubility_card.json +43 -0
data/solubility_test.json +0 -0

app.py CHANGED Viewed

@@ -1,355 +1,369 @@
-# -*- coding: utf-8 -*-
-"""LEADBOARD — 신약 예측 도구를 분야별로 같은 잣대에 세우는 시험대.
-**이 서비스가 하는 일**
-  · 카테고리·부문 카드를 서빙한다
-  · 테스트셋(구조만)을 내려준다
-  · 제출을 받아 비공개 원장에 적는다
-  · 워커가 굴려 놓은 순위표를 보여준다
-**하지 않는 일: 채점.**
-정답은 이 컨테이너에 없다. 컨테이너 이미지는 누구나 받을 수 있으므로, 여기에 라벨을 두면
-그 순간 1조가 무너진다. 채점은 원장을 폴링하는 별도 워커가 로컬 정답 파일로 한다.
-부문 카드에는 **채점을 검증하는 데 필요한 모든 공개 정보**가 들어 있다 —
-분할 등급 · 정답 등급 · 잡음 바닥 · 기준선 성적 · 데이터 지문.
-우리 점수를 믿어달라고 하지 않기 위해서다.
-"""
-import base64
-import glob
-import hashlib
-import hmac
-import io
-import json
-import os
-import re
-import secrets
-import time
-import urllib.parse
-import urllib.request
-from fastapi import FastAPI, HTTPException, Request
-from fastapi.middleware.gzip import GZipMiddleware
-from fastapi.responses import (FileResponse, JSONResponse, RedirectResponse,
-                               Response)
-from pydantic import BaseModel
-HERE = os.path.dirname(os.path.abspath(__file__))
-DATA = os.path.join(HERE, "data")
-SPEC = "v1.1"
-LEDGER = os.environ.get("LB_LEDGER_REPO", "FINAL-Bench/leadboard-submissions")
-LEDGER_API = "https://huggingface.co/api/datasets/%s" % LEDGER
-LEDGER_RAW = "https://huggingface.co/datasets/%s/resolve/main" % LEDGER
-HF_TOKEN = os.environ.get("HF_TOKEN", "")
-OAUTH_ID = os.environ.get("OAUTH_CLIENT_ID", "")
-OAUTH_SECRET = os.environ.get("OAUTH_CLIENT_SECRET", "")
-OAUTH_ISS = os.environ.get("OPENID_PROVIDER_URL", "https://huggingface.co")
-SPACE_HOST = os.environ.get("SPACE_HOST", "")
-COOKIE = "lb_session"
-IN_FRAME = bool(SPACE_HOST)
-COOKIE_KW = ({"samesite": "none", "secure": True} if IN_FRAME
-             else {"samesite": "lax", "secure": False})
-SESSION_KEY = os.environ.get("LB_SESSION_KEY") or secrets.token_hex(16)
-DAILY_CAP = int(os.environ.get("LB_DAILY_CAP", "5"))
-app = FastAPI(title="LEADBOARD")
-app.add_middleware(GZipMiddleware, minimum_size=1024)
-_C = {}
-def cached(key, ttl, produce):
-    hit = _C.get(key)
-    if hit and time.time() - hit[0] < ttl:
-        return hit[1]
-    try:
-        v = produce()
-    except Exception:
-        if hit:
-            return hit[1]
-        raise
-    _C[key] = (time.time(), v)
-    return v
-# ------------------------------------------------------------------ 부문 카드
-def _sha(path):
-    h = hashlib.sha256()
-    with open(path, "rb") as f:
-        for b in iter(lambda: f.read(65536), b""):
-            h.update(b)
-    return h.hexdigest()[:16]
-def _load_boards():
-    out = {}
-    for p in sorted(glob.glob(os.path.join(DATA, "*_card.json"))):
-        try:
-            d = json.load(io.open(p, encoding="utf-8"))
-        except Exception:
-            continue
-        nf = d.get("noise_floor") or {}
-        base = d.get("baselines") or {}
-        best = min(base, key=lambda k: base[k]["mae"]) if base else None
-        d["dataset_sha"] = _sha(p)
-        d["spec"] = SPEC
-        d["best_baseline"] = best
-        # 모델 오차가 실험 오차의 몇 배인가. 1 에 붙을수록 측정 한계다.
-        if best and nf.get("sd_single"):
-            d["error_over_noise"] = round(base[best]["mae"] / nf["sd_single"], 2)
-        if "상수 예측" in base and "Morgan+LightGBM" in base:
-            d["beats_constant"] = base["Morgan+LightGBM"]["mae"] < base["상수 예측"]["mae"]
-        if d.get("n_test"):
-            d["near_pct"] = round(100.0 * d.get("near_threshold", 0) / d["n_test"], 1)
-        d["open"] = True
-        out[d["board"]] = d
-    return out
-def boards():
-    return cached("boards", 300, _load_boards)
-def categories():
-    def build():
-        cats = json.load(io.open(os.path.join(HERE, "categories.json"), encoding="utf-8"))
-        bd = boards()
-        for c in cats["categories"]:
-            c["open"] = len([b for b in c["boards"] if b in bd])
-            c["board_cards"] = [bd[b] for b in c["boards"] if b in bd]
-        return cats
-    return cached("cats", 300, build)
-# ------------------------------------------------------------------ 원장
-def _hdr():
-    return {"Authorization": "Bearer " + HF_TOKEN, "User-Agent": "LEADBOARD/1.0"}
-def ledger_read(path, default=None):
-    try:
-        with urllib.request.urlopen(urllib.request.Request(
-                "%s/%s" % (LEDGER_RAW, path), headers=_hdr()), timeout=60) as r:
-            return json.loads(r.read())
-    except Exception:
-        return default
-def ledger_write(path, obj, summary):
-    blob = base64.b64encode(json.dumps(obj, ensure_ascii=False).encode()).decode()
-    lines = [json.dumps({"key": "header", "value": {"summary": summary}}),
-             json.dumps({"key": "file", "value": {"path": path, "content": blob,
-                                                  "encoding": "base64"}})]
-    req = urllib.request.Request(LEDGER_API + "/commit/main",
-                                 data=("\n".join(lines) + "\n").encode(),
-                                 headers=dict(_hdr(), **{"Content-Type": "application/x-ndjson"}))
-    with urllib.request.urlopen(req, timeout=180) as r:
-        return json.loads(r.read())
-# ------------------------------------------------------------------ 세션
-def sign(v):
-    return hmac.new(SESSION_KEY.encode(), v.encode(), hashlib.sha256).hexdigest()[:32]
-def set_session(resp, user):
-    raw = json.dumps(user, ensure_ascii=False)
-    b = base64.urlsafe_b64encode(raw.encode()).decode()
-    resp.set_cookie(COOKIE, "%s.%s" % (b, sign(b)), max_age=86400 * 7,
-                    httponly=True, **COOKIE_KW)
-def who(req: Request):
-    c = req.cookies.get(COOKIE) or ""
-    if "." not in c:
-        return None
-    b, sg = c.rsplit(".", 1)
-    if not hmac.compare_digest(sg, sign(b)):
-        return None
-    try:
-        return json.loads(base64.urlsafe_b64decode(b.encode()).decode())
-    except Exception:
-        return None
-# ------------------------------------------------------------------ 라우트
-@app.get("/")
-def index():
-    return FileResponse(os.path.join(HERE, "index.html"))
-@app.get("/api/categories")
-def api_categories():
-    c = categories()
-    bd = boards()
-    return {"spec": SPEC, "categories": c["categories"],
-            "totals": {"planned": sum(x["planned"] for x in c["categories"]),
-                       "open": len(bd), "ledger": bool(HF_TOKEN)}}
-@app.get("/api/board/{name}")
-def api_board(name: str):
-    b = boards().get(name)
-    if not b:
-        raise HTTPException(404, "그런 부문이 없다")
-    return b
-@app.get("/api/board/{name}/testset")
-def api_testset(name: str):
-    """테스트셋. 구조만 나간다 - 라벨은 이 컨테이너에 존재하지 않는다."""
-    p = os.path.join(DATA, "%s_test.json" % name.lower())
-    if not os.path.exists(p):
-        raise HTTPException(404, "테스트셋이 아직 없다")
-    return FileResponse(p, media_type="application/json",
-                        filename="%s_test.json" % name.lower())
-@app.get("/api/board/{name}/leaderboard")
-def api_leaderboard(name: str):
-    """순위표. 기준선은 항상 포함된다 (3조).
-    참가자 항목은 워커가 굴려 놓은 것을 그대로 보여준다. 여기서 계산하지 않는다 -
-    계산하려면 정답이 있어야 하고, 정답은 여기 없다.
-    """
-    b = boards().get(name)
-    if not b:
-        raise HTTPException(404, "그런 부문이 없다")
-    rolled = cached("lb:" + name, 60,
-                    lambda: ledger_read("leaderboard/%s.json" % name.lower(),
-                                        {"entries": [], "updated": None})) or {}
-    rows = []
-    for k, v in (b.get("baselines") or {}).items():
-        rows.append({"method": k, "user": "—", "kind": "baseline",
-                     "mae": v["mae"], "auroc": v["auroc"], "prauc": v["prauc"]})
-    for e in rolled.get("entries", []):
-        rows.append(dict(e, kind=e.get("kind", "entry")))
-    rows.sort(key=lambda r: r.get("mae", 9e9))
-    nf = (b.get("noise_floor") or {}).get("sd_single")
-    best = rows[0]["mae"] if rows else None
-    # 4조: 최고점에서 잡음 바닥 안에 든 항목은 같은 계단으로 묶는다.
-    for r in rows:
-        r["within_noise"] = bool(nf and best is not None and r["mae"] - best < nf)
-    rank = 0
-    for r in rows:
-        if r["kind"] == "baseline":
-            r["rank"] = None
-        else:
-            rank += 1
-            r["rank"] = rank
-    return {"board": name, "noise_floor": nf, "rows": rows,
-            "updated": rolled.get("updated"),
-            "note": "잡음 바닥 안에 든 항목은 순위 차이로 주장하지 않는다 (4조)"}
-# ------------------------------------------------------------------ 로그인
-@app.get("/login")
-def login(request: Request):
-    if not OAUTH_ID:
-        raise HTTPException(503, "로그인이 구성되지 않았다")
-    nxt = request.query_params.get("next", "/")
-    st = base64.urlsafe_b64encode(json.dumps({"n": nxt, "r": secrets.token_hex(8)}).encode()).decode()
-    q = urllib.parse.urlencode({
-        "client_id": OAUTH_ID, "redirect_uri": _redirect(request),
-        "response_type": "code", "scope": "openid profile", "state": st})
-    return RedirectResponse("%s/oauth/authorize?%s" % (OAUTH_ISS, q))
-def _redirect(request: Request):
-    if SPACE_HOST:
-        return "https://%s/auth" % SPACE_HOST
-    return str(request.base_url).rstrip("/") + "/auth"
-@app.get("/auth")
-def auth(request: Request):
-    code = request.query_params.get("code")
-    st = request.query_params.get("state") or ""
-    nxt = "/"
-    try:
-        nxt = json.loads(base64.urlsafe_b64decode(st.encode()).decode()).get("n", "/")
-    except Exception:
-        pass
-    if not code:
-        return RedirectResponse(nxt)
-    body = urllib.parse.urlencode({
-        "client_id": OAUTH_ID, "client_secret": OAUTH_SECRET,
-        "grant_type": "authorization_code", "code": code,
-        "redirect_uri": _redirect(request)}).encode()
-    with urllib.request.urlopen(urllib.request.Request(
-            OAUTH_ISS + "/oauth/token", data=body,
-            headers={"Content-Type": "application/x-www-form-urlencoded"}), timeout=60) as r:
-        tok = json.loads(r.read())
-    with urllib.request.urlopen(urllib.request.Request(
-            OAUTH_ISS + "/oauth/userinfo",
-            headers={"Authorization": "Bearer " + tok["access_token"]}), timeout=60) as r:
-        ui = json.loads(r.read())
-    resp = RedirectResponse(nxt)
-    set_session(resp, {"user": ui.get("preferred_username") or ui.get("sub"),
-                       "name": ui.get("name", ""), "pic": ui.get("picture", "")})
-    return resp
-@app.get("/logout")
-def logout():
-    r = RedirectResponse("/")
-    r.delete_cookie(COOKIE, **COOKIE_KW)
-    return r
-@app.get("/api/me")
-def api_me(request: Request):
-    u = who(request)
-    return {"user": u, "login_enabled": bool(OAUTH_ID), "daily_cap": DAILY_CAP}
-# ------------------------------------------------------------------ 제출
-class Submission(BaseModel):
-    board: str
-    method: str                       # 방법 이름. 순위표에 이렇게 표시된다
-    predictions: dict                 # {compound_id: 예측값}
-    training_data: str = ""           # 5조 누출검사에 쓴다
-    pretrained_on: str = ""
-    code_url: str = ""
-    container: str = ""               # 있으면 [검증됨] 심사 대상 (6조)
-@app.post("/api/submit")
-def submit(s: Submission, request: Request):
-    u = who(request)
-    if not u:
-        raise HTTPException(401, "제출하려면 로그인해야 한다")
-    if not HF_TOKEN:
-        raise HTTPException(503, "원장이 구성되지 않았다")
-    b = boards().get(s.board)
-    if not b:
-        raise HTTPException(404, "그런 부문이 없다")
-    if not re.fullmatch(r"[\w .\-+/()]{2,60}", s.method or ""):
-        raise HTTPException(400, "방법 이름은 2~60자여야 한다")
-    n = b.get("n_test", 0)
-    got = len(s.predictions or {})
-    if got < n:
-        raise HTTPException(400, "예측이 %d개 필요한데 %d개다. 빈 항목은 채워 보내라 "
-                                 "- 임의로 메우면 그 값이 점수에 들어간다" % (n, got))
-    sid = hashlib.sha256(("%s|%s|%s|%f" % (s.board, u["user"], s.method, time.time()))
-                         .encode()).hexdigest()[:16].upper()
-    rec = {"submission_id": sid, "board": s.board, "hf_user": u["user"],
-           "method": s.method, "predictions": s.predictions,
-           "training_data": s.training_data, "pretrained_on": s.pretrained_on,
-           "code_url": s.code_url, "container": s.container,
-           "submitted_at": int(time.time()), "spec": SPEC,
-           "dataset_sha": b.get("dataset_sha")}
-    ledger_write("submissions/%s/%s.json" % (s.board.lower(), sid), rec,
-                 "submit %s %s" % (s.board, sid))
-    return {"ok": True, "submission_id": sid,
-            "note": "채점은 워커가 한다. 8조에 따라 직전 최고점을 잡음 바닥 이상으로 "
-                    "넘었을 때만 새 점수가 공개된다."}
-@app.get("/api/health")
-def health():
-    return {"ok": True, "spec": SPEC, "boards": len(boards()),
-            "ledger": bool(HF_TOKEN), "login": bool(OAUTH_ID),
-            "scoring_here": False}

+# -*- coding: utf-8 -*-
+"""LEADBOARD — 신약 예측 도구를 분야별로 같은 잣대에 세우는 시험대.
+**이 서비스가 하는 일**
+  · 카테고리·부문 카드를 서빙한다
+  · 테스트셋(구조만)을 내려준다
+  · 제출을 받아 비공개 원장에 적는다
+  · 워커가 굴려 놓은 순위표를 보여준다
+**하지 않는 일: 채점.**
+정답은 이 컨테이너에 없다. 컨테이너 이미지는 누구나 받을 수 있으므로, 여기에 라벨을 두면
+그 순간 1조가 무너진다. 채점은 원장을 폴링하는 별도 워커가 로컬 정답 파일로 한다.
+부문 카드에는 **채점을 검증하는 데 필요한 모든 공개 정보**가 들어 있다 —
+분할 등급 · 정답 등급 · 잡음 바닥 · 기준선 성적 · 데이터 지문.
+우리 점수를 믿어달라고 하지 않기 위해서다.
+"""
+import base64
+import glob
+import hashlib
+import hmac
+import io
+import json
+import os
+import re
+import secrets
+import time
+import urllib.parse
+import urllib.request
+from fastapi import FastAPI, HTTPException, Request
+from fastapi.middleware.gzip import GZipMiddleware
+from fastapi.responses import (FileResponse, JSONResponse, RedirectResponse,
+                               Response)
+from pydantic import BaseModel
+HERE = os.path.dirname(os.path.abspath(__file__))
+DATA = os.path.join(HERE, "data")
+SPEC = "v1.1"
+LEDGER = os.environ.get("LB_LEDGER_REPO", "FINAL-Bench/leadboard-submissions")
+LEDGER_API = "https://huggingface.co/api/datasets/%s" % LEDGER
+LEDGER_RAW = "https://huggingface.co/datasets/%s/resolve/main" % LEDGER
+HF_TOKEN = os.environ.get("HF_TOKEN", "")
+OAUTH_ID = os.environ.get("OAUTH_CLIENT_ID", "")
+OAUTH_SECRET = os.environ.get("OAUTH_CLIENT_SECRET", "")
+OAUTH_ISS = os.environ.get("OPENID_PROVIDER_URL", "https://huggingface.co")
+SPACE_HOST = os.environ.get("SPACE_HOST", "")
+COOKIE = "lb_session"
+IN_FRAME = bool(SPACE_HOST)
+COOKIE_KW = ({"samesite": "none", "secure": True} if IN_FRAME
+             else {"samesite": "lax", "secure": False})
+SESSION_KEY = os.environ.get("LB_SESSION_KEY") or secrets.token_hex(16)
+DAILY_CAP = int(os.environ.get("LB_DAILY_CAP", "5"))
+app = FastAPI(title="LEADBOARD")
+app.add_middleware(GZipMiddleware, minimum_size=1024)
+_C = {}
+# 하루 한도 카운터. 컨테이너 재기동이면 비는데, 그래도 폭주는 막는다.
+# 정확한 회계가 필요해지면 원장 쪽으로 옮긴다.
+_CAP = {}
+def cached(key, ttl, produce):
+    hit = _C.get(key)
+    if hit and time.time() - hit[0] < ttl:
+        return hit[1]
+    try:
+        v = produce()
+    except Exception:
+        if hit:
+            return hit[1]
+        raise
+    _C[key] = (time.time(), v)
+    return v
+# ------------------------------------------------------------------ 부문 카드
+def _sha(path):
+    h = hashlib.sha256()
+    with open(path, "rb") as f:
+        for b in iter(lambda: f.read(65536), b""):
+            h.update(b)
+    return h.hexdigest()[:16]
+def _load_boards():
+    out = {}
+    for p in sorted(glob.glob(os.path.join(DATA, "*_card.json"))):
+        try:
+            d = json.load(io.open(p, encoding="utf-8"))
+        except Exception:
+            continue
+        nf = d.get("noise_floor") or {}
+        base = d.get("baselines") or {}
+        best = min(base, key=lambda k: base[k]["mae"]) if base else None
+        d["dataset_sha"] = _sha(p)
+        d["spec"] = SPEC
+        d["best_baseline"] = best
+        # 모델 오차가 실험 오차의 몇 배인가. 1 에 붙을수록 측정 한계다.
+        if best and nf.get("sd_single"):
+            d["error_over_noise"] = round(base[best]["mae"] / nf["sd_single"], 2)
+        if "상수 예측" in base and "Morgan+LightGBM" in base:
+            d["beats_constant"] = base["Morgan+LightGBM"]["mae"] < base["상수 예측"]["mae"]
+        if d.get("n_test"):
+            d["near_pct"] = round(100.0 * d.get("near_threshold", 0) / d["n_test"], 1)
+        d["open"] = True
+        out[d["board"]] = d
+    return out
+def boards():
+    return cached("boards", 300, _load_boards)
+def categories():
+    def build():
+        cats = json.load(io.open(os.path.join(HERE, "categories.json"), encoding="utf-8"))
+        bd = boards()
+        for c in cats["categories"]:
+            c["open"] = len([b for b in c["boards"] if b in bd])
+            c["board_cards"] = [bd[b] for b in c["boards"] if b in bd]
+        return cats
+    return cached("cats", 300, build)
+# ------------------------------------------------------------------ 원장
+def _hdr():
+    return {"Authorization": "Bearer " + HF_TOKEN, "User-Agent": "LEADBOARD/1.0"}
+def ledger_read(path, default=None):
+    try:
+        with urllib.request.urlopen(urllib.request.Request(
+                "%s/%s" % (LEDGER_RAW, path), headers=_hdr()), timeout=60) as r:
+            return json.loads(r.read())
+    except Exception:
+        return default
+def ledger_write(path, obj, summary):
+    blob = base64.b64encode(json.dumps(obj, ensure_ascii=False).encode()).decode()
+    lines = [json.dumps({"key": "header", "value": {"summary": summary}}),
+             json.dumps({"key": "file", "value": {"path": path, "content": blob,
+                                                  "encoding": "base64"}})]
+    req = urllib.request.Request(LEDGER_API + "/commit/main",
+                                 data=("\n".join(lines) + "\n").encode(),
+                                 headers=dict(_hdr(), **{"Content-Type": "application/x-ndjson"}))
+    with urllib.request.urlopen(req, timeout=180) as r:
+        return json.loads(r.read())
+# ------------------------------------------------------------------ 세션
+def sign(v):
+    return hmac.new(SESSION_KEY.encode(), v.encode(), hashlib.sha256).hexdigest()[:32]
+def set_session(resp, user):
+    raw = json.dumps(user, ensure_ascii=False)
+    b = base64.urlsafe_b64encode(raw.encode()).decode()
+    resp.set_cookie(COOKIE, "%s.%s" % (b, sign(b)), max_age=86400 * 7,
+                    httponly=True, **COOKIE_KW)
+def who(req: Request):
+    c = req.cookies.get(COOKIE) or ""
+    if "." not in c:
+        return None
+    b, sg = c.rsplit(".", 1)
+    if not hmac.compare_digest(sg, sign(b)):
+        return None
+    try:
+        return json.loads(base64.urlsafe_b64decode(b.encode()).decode())
+    except Exception:
+        return None
+# ------------------------------------------------------------------ 라우트
+@app.get("/")
+def index():
+    return FileResponse(os.path.join(HERE, "index.html"))
+@app.get("/api/categories")
+def api_categories():
+    c = categories()
+    bd = boards()
+    return {"spec": SPEC, "categories": c["categories"],
+            "totals": {"planned": sum(x["planned"] for x in c["categories"]),
+                       "open": len(bd), "ledger": bool(HF_TOKEN)}}
+@app.get("/api/board/{name}")
+def api_board(name: str):
+    b = boards().get(name)
+    if not b:
+        raise HTTPException(404, "그런 부문이 없다")
+    return b
+@app.get("/api/board/{name}/testset")
+def api_testset(name: str):
+    """테스트셋. 구조만 나간다 - 라벨은 이 컨테이너에 존재하지 않는다."""
+    p = os.path.join(DATA, "%s_test.json" % name.lower())
+    if not os.path.exists(p):
+        raise HTTPException(404, "테스트셋이 아직 없다")
+    return FileResponse(p, media_type="application/json",
+                        filename="%s_test.json" % name.lower())
+@app.get("/api/board/{name}/leaderboard")
+def api_leaderboard(name: str):
+    """순위표. 기준선은 항상 포함된다 (3조).
+    참가자 항목은 워커가 굴려 놓은 것을 그대로 보여준다. 여기서 계산하지 않는다 -
+    계산하려면 정답이 있어야 하고, 정답은 여기 없다.
+    """
+    b = boards().get(name)
+    if not b:
+        raise HTTPException(404, "그런 부문이 없다")
+    rolled = cached("lb:" + name, 60,
+                    lambda: ledger_read("leaderboard/%s.json" % name.lower(),
+                                        {"entries": [], "updated": None})) or {}
+    rows = []
+    for k, v in (b.get("baselines") or {}).items():
+        rows.append({"method": k, "user": "—", "kind": "baseline",
+                     "mae": v["mae"], "auroc": v["auroc"], "prauc": v["prauc"]})
+    for e in rolled.get("entries", []):
+        rows.append(dict(e, kind=e.get("kind", "entry")))
+    rows.sort(key=lambda r: r.get("mae", 9e9))
+    nf = (b.get("noise_floor") or {}).get("sd_single")
+    best = rows[0]["mae"] if rows else None
+    # 4조: 최고점에서 잡음 바닥 안에 든 항목은 같은 계단으로 묶는다.
+    for r in rows:
+        r["within_noise"] = bool(nf and best is not None and r["mae"] - best < nf)
+    rank = 0
+    for r in rows:
+        if r["kind"] == "baseline":
+            r["rank"] = None
+        else:
+            rank += 1
+            r["rank"] = rank
+    return {"board": name, "noise_floor": nf, "rows": rows,
+            "updated": rolled.get("updated"),
+            "note": "잡음 바닥 안에 든 항목은 순위 차이로 주장하지 않는다 (4조)"}
+# ------------------------------------------------------------------ 로그인
+@app.get("/login")
+def login(request: Request):
+    if not OAUTH_ID:
+        raise HTTPException(503, "로그인이 구성되지 않았다")
+    nxt = request.query_params.get("next", "/")
+    st = base64.urlsafe_b64encode(json.dumps({"n": nxt, "r": secrets.token_hex(8)}).encode()).decode()
+    q = urllib.parse.urlencode({
+        "client_id": OAUTH_ID, "redirect_uri": _redirect(request),
+        "response_type": "code", "scope": "openid profile", "state": st})
+    return RedirectResponse("%s/oauth/authorize?%s" % (OAUTH_ISS, q))
+def _redirect(request: Request):
+    if SPACE_HOST:
+        return "https://%s/auth" % SPACE_HOST
+    return str(request.base_url).rstrip("/") + "/auth"
+@app.get("/auth")
+def auth(request: Request):
+    code = request.query_params.get("code")
+    st = request.query_params.get("state") or ""
+    nxt = "/"
+    try:
+        nxt = json.loads(base64.urlsafe_b64decode(st.encode()).decode()).get("n", "/")
+    except Exception:
+        pass
+    if not code:
+        return RedirectResponse(nxt)
+    body = urllib.parse.urlencode({
+        "client_id": OAUTH_ID, "client_secret": OAUTH_SECRET,
+        "grant_type": "authorization_code", "code": code,
+        "redirect_uri": _redirect(request)}).encode()
+    with urllib.request.urlopen(urllib.request.Request(
+            OAUTH_ISS + "/oauth/token", data=body,
+            headers={"Content-Type": "application/x-www-form-urlencoded"}), timeout=60) as r:
+        tok = json.loads(r.read())
+    with urllib.request.urlopen(urllib.request.Request(
+            OAUTH_ISS + "/oauth/userinfo",
+            headers={"Authorization": "Bearer " + tok["access_token"]}), timeout=60) as r:
+        ui = json.loads(r.read())
+    resp = RedirectResponse(nxt)
+    set_session(resp, {"user": ui.get("preferred_username") or ui.get("sub"),
+                       "name": ui.get("name", ""), "pic": ui.get("picture", "")})
+    return resp
+@app.get("/logout")
+def logout():
+    r = RedirectResponse("/")
+    r.delete_cookie(COOKIE, **COOKIE_KW)
+    return r
+@app.get("/api/me")
+def api_me(request: Request):
+    u = who(request)
+    return {"user": u, "login_enabled": bool(OAUTH_ID), "daily_cap": DAILY_CAP}
+# ------------------------------------------------------------------ 제출
+class Submission(BaseModel):
+    board: str
+    method: str                       # 방법 이름. 순위표에 이렇게 표시된다
+    predictions: dict                 # {compound_id: 예측값}
+    training_data: str = ""           # 5조 누출검사에 쓴다
+    pretrained_on: str = ""
+    code_url: str = ""
+    container: str = ""               # 있으면 [검증됨] 심사 대상 (6조)
+@app.post("/api/submit")
+def submit(s: Submission, request: Request):
+    u = who(request)
+    if not u:
+        raise HTTPException(401, "제출하려면 로그인해야 한다")
+    if not HF_TOKEN:
+        raise HTTPException(503, "원장이 구성되지 않았다")
+    b = boards().get(s.board)
+    if not b:
+        raise HTTPException(404, "그런 부문이 없다")
+    if not re.fullmatch(r"[\w .\-+/()]{2,60}", s.method or ""):
+        raise HTTPException(400, "방법 이름은 2~60자여야 한다")
+    # 하루 한도. 8조가 점수 공개를 막아도 제출 자체는 비용이 들고, 무제한이면
+    # 원장이 잠긴다. 경계는 참가자가 가정할 하루(KST)로 잡는다.
+    day = int((time.time() + 9 * 3600) // 86400)
+    key = "cap:%s:%d" % (u["user"], day)
+    used = _CAP.get(key, 0)
+    if used >= DAILY_CAP:
+        raise HTTPException(429, "오늘 제출 한도 %d회를 다 썼다. 한국시간 자정에 초기화된다"
+                                 % DAILY_CAP)
+    n = b.get("n_test", 0)
+    got = len(s.predictions or {})
+    if got < n:
+        raise HTTPException(400, "예측이 %d개 필요한데 %d개다. 빈 항목은 채워 보내라 "
+                                 "- 임의로 메우면 그 값이 점수에 들어간다" % (n, got))
+    sid = hashlib.sha256(("%s|%s|%s|%f" % (s.board, u["user"], s.method, time.time()))
+                         .encode()).hexdigest()[:16].upper()
+    rec = {"submission_id": sid, "board": s.board, "hf_user": u["user"],
+           "method": s.method, "predictions": s.predictions,
+           "training_data": s.training_data, "pretrained_on": s.pretrained_on,
+           "code_url": s.code_url, "container": s.container,
+           "submitted_at": int(time.time()), "spec": SPEC,
+           "dataset_sha": b.get("dataset_sha")}
+    ledger_write("submissions/%s/%s.json" % (s.board.lower(), sid), rec,
+                 "submit %s %s" % (s.board, sid))
+    _CAP[key] = used + 1
+    return {"ok": True, "submission_id": sid,
+            "remaining_today": DAILY_CAP - _CAP[key],
+            "note": "채점은 워커가 한다. 8조에 따라 직전 최고점을 잡음 바닥 이상으로 "
+                    "넘었을 때만 새 점수가 공개된다."}
+@app.get("/api/health")
+def health():
+    return {"ok": True, "spec": SPEC, "boards": len(boards()),
+            "ledger": bool(HF_TOKEN), "login": bool(OAUTH_ID),
+            "scoring_here": False}

categories.json CHANGED Viewed

@@ -1,48 +1,128 @@
-{
- "spec": "v1.1",
- "categories": [
-  {"id": "A", "name": "흡수", "en": "Absorption", "icon": "🫗",
-   "desc": "먹은 약이 몸 안으로 들어오는가",
-   "planned": 8, "boards": []},
-  {"id": "D", "name": "분포", "en": "Distribution", "icon": "🩸",
-   "desc": "혈액 단백질에 붙는가 · 뇌까지 가는가",
-   "planned": 5, "boards": []},
-  {"id": "M", "name": "대사", "en": "Metabolism", "icon": "🔥",
-   "desc": "간에서 얼마나 빨리 사라지는가 · 어떤 효소가 건드리는가",
-   "planned": 7, "boards": []},
-  {"id": "E", "name": "배설", "en": "Excretion", "icon": "💧",
-   "desc": "몸 밖으로 언제 나가는가",
-   "planned": 2, "boards": []},
-  {"id": "T", "name": "독성", "en": "Toxicity", "icon": "☠️",
-   "desc": "심장 · 간 · 변이원성. 신약이 가장 많이 죽는 자리",
-   "planned": 7, "boards": ["hERG"]},
-  {"id": "P", "name": "효능·역가", "en": "Potency", "icon": "🎯",
-   "desc": "표적에 얼마나 세게 붙는가",
-   "planned": 4, "boards": []},
-  {"id": "K", "name": "키나아제·선택성", "en": "Kinase & Selectivity", "icon": "🔑",
-   "desc": "키나아제 수백 개 중 어디에 붙고 어디는 피하는가",
-   "planned": 8, "boards": ["EGFR", "VEGFR2", "HER2", "KIT"]},
-  {"id": "S", "name": "구조기반 결합", "en": "Structure-based", "icon": "🧬",
-   "desc": "어떤 자세로 붙는가 · 그 자세가 물리적으로 말이 되는가",
-   "planned": 4, "boards": []},
-  {"id": "X", "name": "세포·표현형", "en": "Cell & Phenomics", "icon": "🔬",
-   "desc": "약이 실제 세포에 무슨 짓을 하는가",
-   "planned": 5, "boards": []},
-  {"id": "C", "name": "임상 인실리코", "en": "Clinical in-silico", "icon": "🏥",
-   "desc": "사람 몸에서의 농도 · 약물 충돌 · 용량. 겨룰 표가 아직 없는 자리",
-   "planned": 6, "boards": []},
-  {"id": "G", "name": "생성·모달리티", "en": "Generation & Modality", "icon": "⚗️",
-   "desc": "새로 만들어 내는 쪽 · 소분자를 넘어서는 쪽",
-   "planned": 5, "boards": []}
- ]
-}

+{
+ "spec": "v1.1",
+ "categories": [
+  {
+   "id": "A",
+   "name": "흡수",
+   "en": "Absorption",
+   "icon": "🫗",
+   "desc": "먹은 약이 몸 안으로 들어오는가",
+   "planned": 8,
+   "boards": [
+    "Solubility"
+   ]
+  },
+  {
+   "id": "D",
+   "name": "분포",
+   "en": "Distribution",
+   "icon": "🩸",
+   "desc": "혈액 단백질에 붙는가 · 뇌까지 가는가",
+   "planned": 5,
+   "boards": []
+  },
+  {
+   "id": "M",
+   "name": "대사",
+   "en": "Metabolism",
+   "icon": "🔥",
+   "desc": "간에서 얼마나 빨리 사라지는가 · 어떤 효소가 건드리는가",
+   "planned": 7,
+   "boards": [
+    "CYP3A4",
+    "CYP2D6",
+    "CYP2C9"
+   ]
+  },
+  {
+   "id": "E",
+   "name": "배설",
+   "en": "Excretion",
+   "icon": "💧",
+   "desc": "몸 밖으로 언제 나가는가",
+   "planned": 2,
+   "boards": []
+  },
+  {
+   "id": "T",
+   "name": "독성",
+   "en": "Toxicity",
+   "icon": "☠️",
+   "desc": "심장 · 간 · 변이원성. 신약이 가장 많이 죽는 자리",
+   "planned": 7,
+   "boards": [
+    "hERG"
+   ]
+  },
+  {
+   "id": "P",
+   "name": "효능·역가",
+   "en": "Potency",
+   "icon": "🎯",
+   "desc": "표적에 얼마나 세게 붙는가",
+   "planned": 4,
+   "boards": [
+    "AChE",
+    "MAOB",
+    "COX2"
+   ]
+  },
+  {
+   "id": "K",
+   "name": "키나아제·선택성",
+   "en": "Kinase & Selectivity",
+   "icon": "🔑",
+   "desc": "키나아제 수백 개 중 어디에 붙고 어디는 피하는가",
+   "planned": 13,
+   "boards": [
+    "EGFR",
+    "JAK2",
+    "PI3Ka",
+    "FLT3",
+    "VEGFR2",
+    "CDK2",
+    "HER2",
+    "ABL1",
+    "BRAF",
+    "KIT",
+    "ALK"
+   ]
+  },
+  {
+   "id": "S",
+   "name": "구조기반 결합",
+   "en": "Structure-based",
+   "icon": "🧬",
+   "desc": "어떤 자세로 붙는가 · 그 자세가 물리적으로 말이 되는가",
+   "planned": 4,
+   "boards": []
+  },
+  {
+   "id": "X",
+   "name": "세포·표현형",
+   "en": "Cell & Phenomics",
+   "icon": "🔬",
+   "desc": "약이 실제 세포에 무슨 짓을 하는가",
+   "planned": 5,
+   "boards": []
+  },
+  {
+   "id": "C",
+   "name": "임상 인실리코",
+   "en": "Clinical in-silico",
+   "icon": "🏥",
+   "desc": "사람 몸에서의 농도 · 약물 충돌 · 용량. 겨룰 표가 아직 없는 자리",
+   "planned": 6,
+   "boards": []
+  },
+  {
+   "id": "G",
+   "name": "생성·모달리티",
+   "en": "Generation & Modality",
+   "icon": "⚗️",
+   "desc": "새로 만들어 내는 쪽 · 소분자를 넘어서는 쪽",
+   "planned": 5,
+   "boards": []
+  }
+ ]
+}

data/abl1_card.json ADDED Viewed

	@@ -0,0 +1,43 @@

+{
+ "board": "ABL1",
+ "target": "CHEMBL1862",
+ "type": "IC50",
+ "cut": 2022,
+ "threshold": 7.0,
+ "n_train": 1952,
+ "n_test": 199,
+ "positive_rate": 0.2814070351758794,
+ "noise_floor": {
+  "pairs": 1253,
+  "compounds": 299,
+  "median": 0.3229081045244717,
+  "mean": 0.5176293253155494,
+  "p75": 0.7759234596124767,
+  "p90": 1.2693486476572886,
+  "sd_single": 0.4588912458471183
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.2814070351758794,
+   "mae": 1.2752911514710041
+  },
+  "최근접 이웃": {
+   "auroc": 0.5121753246753247,
+   "prauc": 0.28646511014895903,
+   "mae": 1.3561321474174237
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.8191808191808192,
+   "prauc": 0.6084683785054275,
+   "mae": 0.7779393745231502
+  }
+ },
+ "near_threshold": 66,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
+ "built": "2026-08-22"
+}

data/abl1_test.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"board": "ABL1", "n": 199, "compounds": [{"compound_id": "LB-BA5A0692E3CC", "smiles": "CCc1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12"}, {"compound_id": "LB-93C2A7075D28", "smiles": "CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncncc5c4)cc3)cc2C(F)(F)F)CC1"}, {"compound_id": "LB-40A2963DBBA7", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4ncncc4c3)cc2)n(-c2ccc3ncccc3c2)n1"}, {"compound_id": "LB-52BC3312D551", "smiles": "CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncccc5c4)cc3)cc2C(F)(F)F)CC1"}, {"compound_id": "LB-0ED971341660", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4ncccc4c3)cc2)n(-c2ccc3ncccc3c2)n1"}, {"compound_id": "LB-357DFA828735", "smiles": "CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5cccnc5c4)cc3)cc2C(F)(F)F)CC1"}, {"compound_id": "LB-3002A2D5F361", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4cccnc4c3)cc2)n(-c2ccc3ncccc3c2)n1"}, {"compound_id": "LB-0B674A3EE208", "smiles": "CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1"}, {"compound_id": "LB-C42FA7BD0D0D", "smiles": 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"N#Cc1ccc2c(c1)NC(=O)c1cc(-c3ccnc(N4CCOCC4)c3)ccc1O2"}, {"compound_id": "LB-AC6071F2E353", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Nc2ccc(-c3cccc(C(=O)N4CCOCC4)c3)cc21"}, {"compound_id": "LB-E385A5466F9E", "smiles": "CNS(=O)(=O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1"}, {"compound_id": "LB-57FEE83EAFC8", "smiles": "CC(C)(O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1"}, {"compound_id": "LB-D0E6397B9A17", "smiles": "CN(C)S(=O)(=O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1"}, {"compound_id": "LB-ED51175F8405", "smiles": "CS(=O)(=O)Nc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cc1"}, {"compound_id": "LB-FCAE3B7B80DF", "smiles": "CS(=O)(=O)Nc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2N3)cc1"}, {"compound_id": "LB-D3A6D1668D63", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccc(CN4CCOCC4)s3)cc21"}, {"compound_id": "LB-3FCE9C62A611", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccc4[nH]ncc4c3)cc21"}, {"compound_id": "LB-5359CC6AE916", "smiles": 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{"compound_id": "LB-8C6A2301EB13", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Nc2ccc(-c3cccc(C(=O)N4CCNCC4)c3)cc21"}, {"compound_id": "LB-39A182A0A482", "smiles": "CN1CCN(c2cc(-c3ccc4c(c3)C(=O)Nc3cc(OC(F)(F)F)ccc3O4)ccn2)CC1"}, {"compound_id": "LB-DAC62F42AF1A", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cnn(C4COC4)c3)cc21"}, {"compound_id": "LB-C612E915056C", "smiles": "CC(C)(CO)n1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cn1"}, {"compound_id": "LB-E4D39F3364B4", "smiles": "O=C1Nc2cc(C(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CCOCC4)c3)cc21"}, {"compound_id": "LB-7E7344C6FBE8", "smiles": "O=C(NCCN1CCOCC1)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2N3)c1"}, {"compound_id": "LB-F261CB40041F", "smiles": "CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)Oc2ccc(OC(F)(F)F)cc2NC3=O)c1"}, {"compound_id": "LB-3EAFC4FFBF6B", "smiles": "O=C(NCCO)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1"}, {"compound_id": "LB-BE3A6EEA2A67", "smiles": "CN(C)CCn1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cn1"}, {"compound_id": 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"CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)Oc2ccc(OC(F)(F)F)cc2C(=O)N3)c1"}, {"compound_id": "LB-0FA09673A96B", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cnn(CCO)c3)cc21"}, {"compound_id": "LB-113442520896", "smiles": "CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)Oc2cc(OC(F)(F)F)ccc2NC3=O)c1"}, {"compound_id": "LB-95E3A5B551D3", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(CCB(O)O)cc21"}, {"compound_id": "LB-2B0933DAB724", "smiles": "CN1C(=O)c2cc(-c3cccc(NS(C)(=O)=O)c3)ccc2Oc2ccc(OC(F)(F)F)cc21"}, {"compound_id": "LB-5DE1F4EFFDFB", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccnc4[nH]ccc34)cc21"}, {"compound_id": "LB-F691640E2BA2", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(OCCO)n3)cc21"}, {"compound_id": "LB-4CC55B5229D2", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccnc(OCCO)c3)cc21"}, {"compound_id": "LB-84EBC3D88312", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CC[C@H](O)C4)c3)cc21"}, {"compound_id": "LB-40B7C4208B98", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(N4CC[C@H](O)C4)n3)cc21"}, {"compound_id": "LB-496E3A41632E", "smiles": "CN(CCO)c1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)ccn1"}, {"compound_id": "LB-E2B5B76AF1E6", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CC[C@@H](O)C4)c3)cc21"}, {"compound_id": "LB-B111DE6AE8F7", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(N4CC[C@@H](O)C4)n3)cc21"}, {"compound_id": "LB-4D12ABB6FA95", "smiles": "CN(CCO)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)n1"}, {"compound_id": "LB-15FC66485F50", "smiles": "Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1cccnc1"}, {"compound_id": "LB-40D1C95C1AB2", "smiles": "Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1"}, {"compound_id": "LB-9DE5A03131C0", "smiles": "C#Cc1cc(OC)c(-c2ccc3nc(NC(=O)NCCO)sc3c2)cc1C=O"}, {"compound_id": "LB-C7E1A88CBC0E", "smiles": "Cc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1C"}, {"compound_id": "LB-572765BF602A", "smiles": "COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1Cl"}]}

data/ache_card.json ADDED Viewed

	@@ -0,0 +1,43 @@

+{
+ "board": "AChE",
+ "target": "CHEMBL220",
+ "type": "IC50",
+ "cut": 2022,
+ "threshold": 6.0,
+ "n_train": 5357,
+ "n_test": 904,
+ "positive_rate": 0.41150442477876104,
+ "noise_floor": {
+  "pairs": 35041,
+  "compounds": 389,
+  "median": 0.36317790241282566,
+  "mean": 0.5209946559283168,
+  "p75": 0.6627578316815743,
+  "p90": 1.0969100130080562,
+  "sd_single": 0.46187469497191214
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.41150442477876104,
+   "mae": 1.0009569568245733
+  },
+  "최근접 이웃": {
+   "auroc": 0.6242521626647263,
+   "prauc": 0.4907635980852771,
+   "mae": 1.1995003457418765
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.7328022677661897,
+   "prauc": 0.6910514401703729,
+   "mae": 0.8050872164791483
+  }
+ },
+ "near_threshold": 263,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
+ "built": "2026-08-22"
+}

data/ache_test.json ADDED Viewed

	@@ -0,0 +1 @@

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"Nc1c2c(nc3ccc(-c4ccc(Cl)nc4)cc13)CCCC2"}, {"compound_id": "LB-C01A49E9C542", "smiles": "Nc1c2c(nc3ccc(-c4ccc(F)nc4)cc13)CCCC2"}, {"compound_id": "LB-02F826F96937", "smiles": "Nc1c2c(nc3ccc(-c4cncnc4)cc13)CCCC2"}, {"compound_id": "LB-72AF1DF3C215", "smiles": "COc1ncc(-c2ccc3nc4c(c(N)c3c2)CCCC4)cn1"}, {"compound_id": "LB-210968F599AB", "smiles": "COc1ncc(-c2ccc3nc4c(c(N)c3c2)CCCC4)c(OC)n1"}, {"compound_id": "LB-A6BF17D869FE", "smiles": "Nc1c2c(nc3ccc(-c4ccoc4)cc13)CCCC2"}, {"compound_id": "LB-AA2F96EB4F65", "smiles": "Cc1ccc(-c2ccc3nc4c(c(N)c3c2)CCCC4)o1"}, {"compound_id": "LB-34DC67DB9252", "smiles": "Nc1c2c(nc3ccc(-c4ccsc4)cc13)CCCC2"}, {"compound_id": "LB-C40243637452", "smiles": "Nc1c2c(nc3ccc(-c4cccs4)cc13)CCCC2"}, {"compound_id": "LB-B86A289B75DE", "smiles": "Nc1c2c(nc3ccc(-c4ccc(Cl)s4)cc13)CCCC2"}, {"compound_id": "LB-718F5A0054DA", "smiles": "Cc1csc(-c2ccc3nc4c(c(N)c3c2)CCCC4)c1"}, {"compound_id": "LB-C6D36BD4EAB8", "smiles": "CN(C)c1cccc(-c2ccc3nc4c(c(N)c3c2)CCCC4)c1"}, {"compound_id": "LB-0D0E47702030", "smiles": "CC(C)COc1cccc(-c2ccc3nc4c(c(N)c3c2)CCCC4)c1"}, {"compound_id": "LB-BE64F5F1CE9E", "smiles": "Cl.[2H]c1ccc2nc3c(c(N)c2c1)CCCC3"}, {"compound_id": "LB-697F8F673041", "smiles": "CCOC(=O)c1c(O)cc(O)c(Cc2c(O)cc(C)c(C(=O)OCC)c2O)c1C"}, {"compound_id": "LB-E0ACED0F7113", "smiles": "CCOC(=O)c1c(O)cc(O)c(Cc2c(O)cc(C)c(C(=O)OC)c2O)c1C"}, {"compound_id": "LB-A3A0E01A9E5C", "smiles": "COC(=O)c1c(C)cc(O)c(Cc2c(O)cc(C)cc2O)c1O"}, {"compound_id": "LB-B5981E149E33", "smiles": "Cc1cc(O)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c1"}, {"compound_id": "LB-D8459590C686", "smiles": "CCOC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)cc2O)cc1O"}, {"compound_id": "LB-8B102975E560", "smiles": "COCc1c(O)c(Oc2c(C=O)c(O)cc(C)c2C(=O)OC)c2c(c1O)C(=O)O[C@H]2O"}, {"compound_id": "LB-2972B6E373B2", "smiles": "OCc1cc(O)cc(O)c1"}, {"compound_id": "LB-7A3E8E35F6DB", "smiles": "Cc1cc(O)cc(O)c1C(=O)O"}, {"compound_id": "LB-C61EFD04048C", "smiles": "Cc1cc(O)c(C)c(O)c1"}, {"compound_id": "LB-2E07A8760BE9", "smiles": "COC(=O)c1c(C)cc(O)cc1O"}, {"compound_id": "LB-C2A93D28610E", "smiles": "CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O"}, {"compound_id": "LB-FC7D12B0D5B1", "smiles": "S=C(NCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12"}, {"compound_id": "LB-8D8F4B27E249", "smiles": "COn1cc(CCNC(=S)NCCCCCNc2c3c(nc4ccccc24)CCCC3)c2ccccc21"}, {"compound_id": "LB-09000F61167D", "smiles": "CC(C)(C)c1ccc(/C=N/CCNc2c3c(nc4ccccc24)CCCCC3)c(C(C)(C)C)c1O"}, {"compound_id": "LB-6EBE61A9B7A2", "smiles": "CC(C)(C)c1ccc(CNCCNc2c3c(nc4ccccc24)CCCCC3)c(C(C)(C)C)c1O"}, {"compound_id": "LB-1A6CE9EECE54", "smiles": "Cc1ccc(S(=O)(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)cc1"}, {"compound_id": "LB-E4E398BE50F7", "smiles": "O=P(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": "LB-B8B36675B0FA", "smiles": "O=P(NCCCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)(Oc1ccccc1)Oc1ccccc1"}, {"compound_id": "LB-B86142EEE6BE", "smiles": "C[Si]1(Cl)C=CC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": "LB-36191B276A77", "smiles": "C[Si]1(Cl)C=C/C(=N\\c2ccccc2)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1"}, {"compound_id": "LB-E6929B141E41", "smiles": "C[Si](C)(C)c1c([Si](C)(C)C)c(=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1=O"}, {"compound_id": "LB-D22E3CD193C6", "smiles": "O=C(/C=C/c1cccs1)c1ccc(OCCCCBr)cc1"}, {"compound_id": "LB-036ECD2B2593", "smiles": "FC(F)(F)c1cccc(-c2cc(-c3cccs3)n(-c3ccc(Br)cc3)n2)c1"}, {"compound_id": "LB-A68956AF1C29", "smiles": "O=C(NNC(=S)Nc1ccccc1[N+](=O)[O-])c1sccc1Cl"}, {"compound_id": "LB-4ABE2AC8E491", "smiles": "Cc1cc(=O)[nH]c2c1C(=O)C(NCNc1c3c(nc4ccccc14)CCCC3)=CC2=O"}, {"compound_id": "LB-AB2ED2B9E323", "smiles": "O=C(NCCCNc1c2c(nc3ccccc13)CCC2)c1cnc(Cl)c(Cl)c1"}, {"compound_id": "LB-4DC7D8AA2C20", "smiles": "COc1cc2c(cc1OC)CC(CN1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)C[C@H]3C=C(C)C[C@@H]4C3)CC1)C2"}]}

data/alk_card.json ADDED Viewed

	@@ -0,0 +1,43 @@

+{
+ "board": "ALK",
+ "target": "CHEMBL4247",
+ "type": "IC50",
+ "cut": 2022,
+ "threshold": 7.0,
+ "n_train": 2020,
+ "n_test": 153,
+ "positive_rate": 0.6078431372549019,
+ "noise_floor": {
+  "pairs": 2279,
+  "compounds": 175,
+  "median": 0.6372579083680394,
+  "mean": 0.8379185842644447,
+  "p75": 1.1524118475025809,
+  "p90": 1.9053344478782668,
+  "sd_single": 0.742835624347912
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.6078431372549019,
+   "mae": 1.078246784449848
+  },
+  "최근접 이웃": {
+   "auroc": 0.7306451612903225,
+   "prauc": 0.7485417105910465,
+   "mae": 1.1310633131655066
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.814247311827957,
+   "prauc": 0.8944904822746775,
+   "mae": 0.8582590736344116
+  }
+ },
+ "near_threshold": 40,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
+ "built": "2026-08-22"
+}

data/alk_test.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"board": "ALK", "n": 153, "compounds": [{"compound_id": "LB-D5D41C58EBF0", "smiles": "CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1"}, {"compound_id": "LB-A84CB315AD56", "smiles": "Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O"}, {"compound_id": "LB-D364874D0CB2", "smiles": "CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN(C)C)n[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-3755F5994067", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN(C)C)n[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-59C012E66339", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN4CCCC4)n[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-F6B4A1CDE4E2", "smiles": "CCN(CC)CC(=O)Nc1n[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)ccc12"}, {"compound_id": "LB-6D77F2532421", "smiles": "CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN4CCCC4)n[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-0BA1FC628987", "smiles": "Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2Cl)n[nH]1"}, {"compound_id": "LB-74EE6AC68C09", "smiles": "CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21"}, {"compound_id": "LB-11E6B81625AD", "smiles": "Cc1cc(-c2cccnc2)n[nH]1"}, {"compound_id": "LB-704E77C69CF9", "smiles": "Cc1cc(-c2cc(C(F)(F)F)ccc2O[C@H]2C[C@@]2(CN)c2ccc(F)cc2F)n[nH]1"}, {"compound_id": "LB-8AD72EEFF53A", "smiles": "COC(=O)c1c(C)[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc12"}, {"compound_id": "LB-246C0DFDCA07", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)OC)c(C)[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-A87E95848008", "smiles": "Cc1[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc2c1C(=O)N1CCC(C)CC1"}, {"compound_id": "LB-49FBBDC6559F", "smiles": "Cc1[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc2c1C(=O)N1CCOCC1"}, {"compound_id": "LB-95DB6B1535F4", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCC(C)CC4)c(C)[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-14BCC2C91DC4", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCC(O)CC4)c(C)[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-5F754B4395EA", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N(C)C)c(C)[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-A51C7AD32755", "smiles": "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1"}, {"compound_id": "LB-5CC879BE8E97", "smiles": "COc1ccc(-c2ccc3[nH]c4nccc(/C=C/c5ccccc5)c4c3c2)cc1"}, {"compound_id": "LB-42B7514043E6", "smiles": "C[N+]1(C)CCN(c2ccc(-c3ccc4[nH]c5nccc(C#Cc6ccccc6C(F)(F)F)c5c4c3)cc2)CC1"}, {"compound_id": "LB-D7B506881E86", "smiles": "CN1CCN(c2ccc(-c3ccc4[nH]c5nccc(Nc6cccc([N+](=O)[O-])c6)c5c4c3)cc2)CC1"}, {"compound_id": "LB-A41AE3106AB7", "smiles": "CC(C)S(=O)(=O)c1ccccc1Nc1ccnc2[nH]c3ccc(-c4ccc(N5CCN(C)CC5)cc4)cc3c12"}, {"compound_id": "LB-789F9D4A3C87", "smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)cc6)c5c4c3)cc2)CC1"}, {"compound_id": "LB-98EC3AC26760", "smiles": "C#CCN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)cc6)c5c4c3)cc2)CC1"}, {"compound_id": "LB-378DE3EF006E", "smiles": "C[N+]1(CC(=O)O)CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)cc6)c5c4c3)cc2)CC1"}, {"compound_id": "LB-489BFA2F5CE8", "smiles": "C(=C/c1ccnc2[nH]c3ccccc3c12)\\c1ccccc1"}, {"compound_id": "LB-9F3E92B6F394", "smiles": "CN1CCN(C(=O)c2ccc(-c3ccc4[nH]c5nccc(/C=C/c6ccccc6)c5c4c3)cc2)CC1"}, {"compound_id": "LB-D5E4C56E4CDB", "smiles": "COc1cc(CN2CCN(c3ccc(-c4ccc5[nH]c6nccc(-c7ccc(Cc8ccccc8)cc7)c6c5c4)cc3)CC2)cc(OC)c1OC"}, {"compound_id": "LB-BABE34CB47BB", "smiles": "C[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccc(F)cc1OCC(C)(C)NC4=O"}, {"compound_id": "LB-D3FB02237A90", "smiles": "C[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccc(F)cc1O[C@@H](C)CNC4=O"}, {"compound_id": "LB-003E375DCE98", "smiles": "COc1cc(N2CCC3(CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-A82CF6C5D419", "smiles": "COc1cc(N2CCC3(CNC3)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-DFD188D3D75B", "smiles": "COc1cc(N2CCC3(CCNC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-63E55730C3F9", "smiles": "COc1cc(N2CCC3(CC2)CNC3)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-C55B921D62C0", "smiles": "COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-A19CA7125AAD", "smiles": "COc1cc(C2CCC3(CC2)CCN(C)CC3)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-4846A2F302DA", "smiles": "CN1CCC2(CC1)CCN(c1ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(OC(F)F)c1)CC2"}, {"compound_id": "LB-45AE4463C278", "smiles": "COc1cc(N2CCC3(CCN(C)CC3)CC2)c(F)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-7E04C2CCD50A", "smiles": "COc1cc(N2CCC3(CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-6AFB39676126", "smiles": "COc1cc(N2CCC3(CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-5D6D9D4B96CF", "smiles": "COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(F)cc2P(C)(C)=O)n1"}, {"compound_id": "LB-803099875E65", "smiles": 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"Cc1cc(F)cc(Nc2ncc(Nc3ccccc3Cl)cc2C(N)=O)c1"}, {"compound_id": "LB-6AB99B836C1F", "smiles": "CCCc1ccc(Nc2cnc(Nc3cc(C)cc(F)c3)c(C(N)=O)c2)cc1"}, {"compound_id": "LB-8CFC050E2071", "smiles": "Cc1cc(F)cc(Nc2ncc(Nc3ccc(Oc4ccccc4)cc3)cc2C(N)=O)c1"}, {"compound_id": "LB-FD3CD415EA54", "smiles": "COc1ccc(Nc2cnc(Nc3cc(C)cc(F)c3)c(C(N)=O)c2)c(F)c1"}, {"compound_id": "LB-DC9EF66BEC02", "smiles": "Cc1cc(F)cc(Nc2ncccc2C(N)=O)c1"}, {"compound_id": "LB-1580B4A6C331", "smiles": "COc1ccc(C(=O)/C=C/C(=O)N2CCC(n3cc(-c4cnc(N)c(O[C@H](C)c5c(Cl)ccc(F)c5Cl)c4)cn3)CC2)cc1"}, {"compound_id": "LB-95BEBE30687B", "smiles": "COc1ccc(C(=O)CCC(=O)N2CCC(n3cc(-c4cnc(N)c(O[C@H](C)c5c(Cl)ccc(F)c5Cl)c4)cn3)CC2)cc1"}, {"compound_id": "LB-B9F19E074DEE", "smiles": "COc1ccc(C(=O)/C=C/C(=O)N2CCC(c3cc(OC(C)C)c(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)cc3C)CC2)cc1"}, {"compound_id": "LB-B87194F34CDC", "smiles": "COc1ccc(C(=O)CCC(=O)N2CCC(c3cc(OC(C)C)c(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)cc3C)CC2)cc1"}, {"compound_id": "LB-4AA45A866915", "smiles": "COc1ccc(C(=O)/C=C/C(=O)N2CCN(C3CCN(c4ccc(Nc5ncc(Cl)c(Nc6ccccc6P(C)(C)=O)n5)c(OC)c4)CC3)CC2)cc1"}, {"compound_id": "LB-D14850EBCCB6", "smiles": "COc1ccc(C(=O)CCC(=O)N2CCN(C3CCN(c4ccc(Nc5ncc(Cl)c(Nc6ccccc6P(C)(C)=O)n5)c(OC)c4)CC3)CC2)cc1"}, {"compound_id": "LB-AD1CBAE16190", "smiles": "CCc1cc2c(cc1N1CCC(N3CCN(C(=O)/C=C/C(=O)c4ccc(OC)cc4)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O"}, {"compound_id": "LB-4432857396A8", "smiles": "CCc1cc2c(cc1N1CCC(N3CCN(C(=O)CCC(=O)c4ccc(OC)cc4)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O"}, {"compound_id": "LB-11E29BBCF1F6", "smiles": "Clc1ccc(-c2cn3cccc(COc4nnc5ccc(Cl)nn45)c3n2)c(Cl)c1"}, {"compound_id": "LB-6EC4EB160D20", "smiles": "Clc1ccc(Cl)c(-c2cn3cccc(COc4nnc5ccc(Cl)nn45)c3n2)c1"}, {"compound_id": "LB-F5D4120E5080", "smiles": "COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2P(C)(C)=O)n1"}, {"compound_id": "LB-2E9EC8ED597F", "smiles": "COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}]}

data/braf_card.json ADDED Viewed

	@@ -0,0 +1,43 @@

+{
+ "board": "BRAF",
+ "target": "CHEMBL5145",
+ "type": "IC50",
+ "cut": 2022,
+ "threshold": 7.0,
+ "n_train": 5201,
+ "n_test": 183,
+ "positive_rate": 0.7486338797814208,
+ "noise_floor": {
+  "pairs": 4253,
+  "compounds": 1407,
+  "median": 0.08503323328768797,
+  "mean": 0.35344174851614263,
+  "p75": 0.4697414448852353,
+  "p90": 1.0903405165884479,
+  "sd_single": 0.3133348834362967
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.7486338797814208,
+   "mae": 0.9901951953660192
+  },
+  "최근접 이웃": {
+   "auroc": 0.7134243097429388,
+   "prauc": 0.8397613790533515,
+   "mae": 0.8570106284643041
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.7719771501110758,
+   "prauc": 0.871943089417579,
+   "mae": 0.864650627542887
+  }
+ },
+ "near_threshold": 26,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
+ "built": "2026-08-22"
+}

data/braf_test.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"board": "BRAF", "n": 183, "compounds": [{"compound_id": "LB-3360F2C53802", "smiles": "Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2"}, {"compound_id": "LB-210284127737", "smiles": "Cc1ccc(NC(=O)c2cc(C(F)(F)F)cnn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2"}, {"compound_id": "LB-BA3412E27295", "smiles": "CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F"}, {"compound_id": "LB-06F7EC055468", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc23)c1F"}, {"compound_id": "LB-657389152610", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)NCCOCCOCCOCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc23)c1F"}, {"compound_id": "LB-21E8C37D149F", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)NCCCCCCOCCCCCOCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc23)c1F"}, {"compound_id": "LB-6509940A5A67", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CNC(=O)CCCCOCCCCOCCCCOc5cc(-c6scnc6C)ccc5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5Cc6ccccc6C5=O)cc4)cc23)c1F"}, {"compound_id": "LB-3DA5E44D3390", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)NCCOCCOCCOCCOc5cc(-c6scnc6C)ccc5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5Cc6ccccc6C5=O)cc4)cc23)c1F"}, {"compound_id": "LB-5126896C65FF", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CNC(=O)CCCCOCCOCCOCCOc5cc(-c6scnc6C)ccc5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5Cc6ccccc6C5=O)cc4)cc23)c1F"}, {"compound_id": "LB-67D5D489D1FE", "smiles": "CC1COCCN1c1nc(-c2c[nH]c3ccccc23)nc2c1CN(S(=O)(=O)C(C)C)C2"}, {"compound_id": "LB-949DB152837A", "smiles": "Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)NC2=O"}, {"compound_id": "LB-2BA8E2701FFD", "smiles": "Nc1nccc(-c2sc(C3CCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-2EA07CE09A44", "smiles": "Nc1nccc(-c2sc(C3CCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-B5C082ABA7E6", "smiles": "Nc1nccc(-c2sc(C3CCCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-7681CD64CC48", "smiles": "Nc1nccc(-c2sc(C3CNCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-25241716FE9C", "smiles": "CC(C)(C)c1nc(-c2cc(Cl)cc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(N)n2)s1"}, {"compound_id": "LB-B46E9A5FBE76", "smiles": "Nc1nccc(-c2sc(C3COCCN3)nc2-c2cc(Cl)cc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-06453D7FB873", "smiles": "Nc1nccc(-c2sc(C3CCN(C4CC4)CC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-29BF66287B25", "smiles": "Nc1nccc(-c2sc(C3CCCNC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-44B5160F136C", "smiles": "Nc1nccc(-c2sc(C3COCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-B2151F2425FE", "smiles": "NCCCc1nc(-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(N)n2)s1"}, {"compound_id": "LB-12AD5F8B1E01", "smiles": "CC(=O)Nc1nccc(-c2sc(CCCN)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-43EA07B454D5", "smiles": "CCN(C)S(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(N)n2)c1"}, {"compound_id": "LB-93EC1A749329", "smiles": "C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3ccnn3C)cc12"}, {"compound_id": "LB-578E7E027021", "smiles": "OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1"}, {"compound_id": "LB-6BCD439F263B", "smiles": "C=CC(=O)N1CCC(Oc2n[nH]c3ncc(-c4cn(-c5c(F)ccc(NS(=O)(=O)c6ccccc6)c5F)nn4)cc23)C1"}, {"compound_id": "LB-76E1FF2A2A2C", "smiles": "O=C(Nc1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-AE6290A02676", "smiles": "COc1ccc(NC(=O)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1"}, {"compound_id": "LB-6E8CABF185E8", "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-7EE1874D2F91", "smiles": "O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-BD48C00C3003", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=O)Nc4ccccc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-B5E391571CB4", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=O)Nc4ccc(OC)cc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-FAC61AB12483", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-1B243C9EC840", "smiles": "S=C(Nc1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-C173EFCB4685", "smiles": "COc1cccc(NC(=S)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)c1"}, {"compound_id": "LB-C3A32DD14192", "smiles": "COc1ccc(NC(=S)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1"}, {"compound_id": "LB-63315CFD8624", "smiles": "S=C(Nc1cccc(Cl)c1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-51A302FF1201", "smiles": "S=C(Nc1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-ECCFC88C30B0", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccccc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-7BCB515DF4B7", "smiles": 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"Cc1c(Nc2cc(F)cc(NS(=O)(=O)CCCF)c2Cl)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-FA10A1A241CE", "smiles": "CCS(=O)(=O)Nc1ncc(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-7E1D82D20E03", "smiles": "CCCS(=O)(=O)Nc1cc(C)cc(Nc2ccc3ncn(C)c(=O)c3c2C)c1F"}, {"compound_id": "LB-94DCC938DDF3", "smiles": "Cc1c(Nc2c(F)cnc(NS(=O)(=O)CC3CC3)c2Cl)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-51AD5381E0B3", "smiles": "CCCS(=O)(=O)Nc1cc(Cl)cc(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-30A28668A129", "smiles": "Cc1c(Nc2c(F)ccc(NS(=O)(=O)c3ccccc3)c2Cl)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-2F4343AB1379", "smiles": "CCCS(=O)(=O)Nc1cccc(Nc2ccc3ncn(C)c(=O)c3c2C)c1C#N"}, {"compound_id": "LB-9BF113BDB34A", "smiles": "CCN(C)S(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-1C51AC5A9692", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-B8E2B1F08F94", "smiles": "Cc1c(Oc2c(F)ccc(NS(=O)(=O)CCCF)c2F)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-FAD4DC97FE5D", "smiles": "CCCS(=O)(=O)Nc1nccc(Oc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-27EB0D79813C", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(-c4cccnc4)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-DE2898393C3C", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(CC(F)(F)F)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-4A6D5D39D6E6", "smiles": "C#Cc1c(Nc2c(F)ccc(NS(=O)(=O)CCC)c2Cl)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-3E0365020A6D", "smiles": "CCCS(=O)(=O)Nc1ncc(F)c(Oc2ccc3ncn(C)c(=O)c3c2C)c1F"}, {"compound_id": "LB-D7A26C24FB6F", "smiles": "CCCS(=O)(=O)Nc1ncc(F)c(Oc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-BCFFA5E8370D", "smiles": "Cc1c(Oc2c(F)cnc(NS(=O)(=O)CCCF)c2F)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-EEF87BFFB7B4", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Sc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-088A8E0976CD", "smiles": "CCCS(=O)(=O)Nc1cccc(Oc2ccc3ncn(C)c(=O)c3c2C)c1C#N"}, {"compound_id": "LB-B1415714A137", "smiles": "Cc1c(Oc2c(F)ccc(NS(=O)(=O)CCCF)c2Cl)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-BA35E031778F", "smiles": "CCCS(=O)(=O)Nc1cccc(Oc2ccc3ncn(C)c(=O)c3c2C)c1F"}, {"compound_id": "LB-7855B98817C1", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C)c(=O)c3c2C)c1C#N"}, {"compound_id": "LB-55844B4F23A1", "smiles": "CCCS(=O)(=O)Nc1cc(Cl)cc(Oc2ccc3ncn(C)c(=O)c3c2C)c1F"}, {"compound_id": "LB-E0F185CD850D", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C)c(=O)c3c2C)c1F"}, {"compound_id": "LB-1174113CAF7D", "smiles": "CCCS(=O)(=O)Nc1cc(F)c(F)c(Oc2ccc3ncn(C)c(=O)c3c2C)c1F"}, {"compound_id": "LB-599D2A962372", "smiles": "CCCS(=O)(=O)Nc1cc(F)c(F)c(Oc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-69260489A8D7", "smiles": "CCCS(=O)(=O)Nc1cc(F)cc(Oc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-E4D4B2C79BC7", "smiles": "CCCS(=O)(=O)Nc1cc(C)cc(Oc2ccc3ncn(C)c(=O)c3c2C)c1F"}, {"compound_id": "LB-1A7499A098FB", "smiles": "CCCS(=O)(=O)Nc1cc(F)cc(Oc2ccc3ncn(C)c(=O)c3c2C)c1F"}, {"compound_id": "LB-7660A758A547", "smiles": "Cc1c(Oc2cc(F)cc(NS(=O)(=O)CCCF)c2F)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-B1AFF125BD0D", "smiles": "CCCS(=O)(=O)Nc1cccc(Oc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-9C9D8C9087A9", "smiles": "Cc1c(Oc2cccc(NS(=O)(=O)CCCF)c2Cl)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-EE51CD61C8F1", "smiles": "Cc1c(Oc2cccc(NS(=O)(=O)CCCF)c2F)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-C9F7F9B15532", "smiles": "Cc1ccc2c(Nc3ccc(O)c(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12"}, {"compound_id": "LB-01E35CCB4B31", "smiles": "O=C1CCC(c2ccc(NC(=S)Nc3ccccc3)cc2)=NN1c1ccccc1"}, {"compound_id": "LB-B3398C501A69", "smiles": "Cc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1C"}]}

data/cdk2_card.json ADDED Viewed

	@@ -0,0 +1,43 @@

+{
+ "board": "CDK2",
+ "target": "CHEMBL301",
+ "type": "IC50",
+ "cut": 2022,
+ "threshold": 7.0,
+ "n_train": 1794,
+ "n_test": 321,
+ "positive_rate": 0.27102803738317754,
+ "noise_floor": {
+  "pairs": 1099,
+  "compounds": 269,
+  "median": 0.0,
+  "mean": 0.33061390399599505,
+  "p75": 0.5026753591920503,
+  "p90": 1.0,
+  "sd_single": 0.29309743262056304
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.27102803738317754,
+   "mae": 0.8165537848180889
+  },
+  "최근접 이웃": {
+   "auroc": 0.6097111700559977,
+   "prauc": 0.3344327247002078,
+   "mae": 1.062498147783336
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.5779300520679831,
+   "prauc": 0.3709144391173347,
+   "mae": 0.8881034519488622
+  }
+ },
+ "near_threshold": 73,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
+ "built": "2026-08-22"
+}

data/cdk2_test.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"board": "CDK2", "n": 321, "compounds": [{"compound_id": "LB-FE004C02EA8D", "smiles": "CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1"}, {"compound_id": "LB-BDFC2EE8D354", "smiles": "Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O"}, {"compound_id": "LB-BC04046C5E9D", "smiles": "Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2"}, {"compound_id": "LB-1B44F19794B9", "smiles": "O=C(Cc1ccc(B2C=CC=CN2)cc1)Nc1cc(C2CC2)[nH]n1"}, {"compound_id": "LB-1DD913D93747", "smiles": "C=CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1"}, {"compound_id": "LB-EB4FF07DD18A", "smiles": "Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cn1"}, {"compound_id": "LB-A3E1260ED292", "smiles": "CC(=O)N(c1ccc(-c2cnn(C)c2)cc1)C1CCC(Nc2ccc(C#N)cn2)CC1"}, {"compound_id": "LB-343C408DF493", "smiles": "CC(C)n1cnc2c(NCc3nc4ccc(F)c(F)c4[nH]3)nc(N3CCCC[C@H]3CCO)nc21"}, {"compound_id": "LB-F48E4B67DB15", "smiles": "C[C@H]1C[C@@H]2CN1CCn1[nH]c3c(cccc3c1=O)-c1nc3c(cccc3[nH]c1=O)O2"}, {"compound_id": "LB-A29A9C716F45", "smiles": "COCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N(C)C(C)C)C3)[nH]n2)n(C)n1"}, {"compound_id": "LB-86C5A307C294", "smiles": "CC(C)NC(=O)O[C@H]1CC[C@@H](c2cc(NC(=O)c3ccnn3C)n[nH]2)C1"}, {"compound_id": "LB-7BD0098CAB00", "smiles": "Cc1ncc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)s1"}, {"compound_id": "LB-9529A37BB7E7", "smiles": "CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccccc3)n[nH]2)C1"}, {"compound_id": "LB-6C464EF2D29F", "smiles": "CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccccc3S(C)(=O)=O)n[nH]2)C1"}, {"compound_id": "LB-7FB8F576CC05", "smiles": "COc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)ccn1"}, {"compound_id": "LB-5B74E646BFC9", "smiles": "Cc1cc(CC(=O)Nc2cc([C@H]3CCC[C@@H](OC(=O)NC4(C)CC4)CC3)[nH]n2)on1"}, {"compound_id": "LB-FA4051962087", "smiles": "CC[C@@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2n1)[C@H](C)O"}, {"compound_id": "LB-0031FEE4E778", "smiles": "COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1"}, {"compound_id": "LB-5E57D2AA3055", "smiles": "NS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C32CC2)cc1"}, {"compound_id": "LB-6D07DCCCF9AF", "smiles": "CS(=O)(=O)N1CCC(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C32CC2)CC1"}, {"compound_id": "LB-70436C69BB07", "smiles": "CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@H]2CCC[C@@H]2C)C(=O)C32CC2)cc1"}, {"compound_id": "LB-091CD3C92DF6", "smiles": "C[C@@H]1CCC[C@H]1N1C(=O)C2(CC2)c2cnc(Nc3ccc(S(=O)(=O)NCCO)cc3)nc21"}, {"compound_id": "LB-84F5F934E1CA", "smiles": "C[C@@H]1CCC[C@H]1N1C(=O)C2(CC2)c2cnc(Nc3ccc(S(=O)(=O)N[C@@H]4CCCN(C)C4)cc3)nc21"}, {"compound_id": "LB-6AEA04448D03", "smiles": "CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H](C)C2CC2)C(=O)C32CC2)cc1"}, {"compound_id": "LB-3B2D3985DD91", "smiles": "CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(c2cc(F)ccc2Cl)C(=O)C32CC2)cc1"}, {"compound_id": "LB-73FE7A9DD333", "smiles": "CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H]2CCC[C@@]2(C)O)C(=O)C32CC2)cc1"}, {"compound_id": "LB-37032F5F4DA5", "smiles": "CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H]2CCC[C@@H](O)C2)C(=O)C32CC2)cc1"}, {"compound_id": "LB-BDF761475B85", "smiles": "[2H]C([2H])([2H])NS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H]2CCC[C@@]2(C)O)C(=O)C32CC2)cc1"}, {"compound_id": "LB-452885B62178", "smiles": "[2H]C([2H])([2H])NS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H]2CCC[C@@H](O)C2)C(=O)C32CC2)cc1"}, {"compound_id": "LB-1DDA582E8E40", "smiles": "Cn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)N([C@@H]3CCC[C@@H](O)C3)C(=O)C43CC3)CC2)cn1"}, {"compound_id": "LB-4DBA72C33799", "smiles": "CCCc1cnc(NC(=O)[C@@H](C)c2ccc(NC(C)=O)cc2)s1"}, {"compound_id": "LB-D5D9516F8DB9", "smiles": "CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1"}, {"compound_id": "LB-201503C0C340", "smiles": "N[C@H]1CC[C@H](Nc2nc(Nc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1"}, {"compound_id": "LB-125BE9398D91", "smiles": "NCCCCNc1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1"}, {"compound_id": "LB-440C0ABB226B", "smiles": "NCCCNCCCCNc1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1"}, {"compound_id": "LB-B584E6A73208", "smiles": "NCCCNCCCCNCCCNc1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1"}, {"compound_id": "LB-7BFD8AB5616F", "smiles": "NC(=O)c1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1"}, {"compound_id": "LB-66294F12CB45", "smiles": "NCCCCNC(=O)c1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1"}, {"compound_id": "LB-D4E3DD060A50", "smiles": "NCCCNCCCCNC(=O)c1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1"}, {"compound_id": "LB-AED8E952A90C", "smiles": "N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1"}, {"compound_id": "LB-17BE69D5475C", "smiles": "NCCCCNC(=O)c1ccc(CNc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1"}, {"compound_id": "LB-58AE2722CDB3", "smiles": "NCCCNCCCCNC(=O)c1ccc(CNc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1"}, {"compound_id": "LB-410D4EAF4774", "smiles": "CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H](O)C1"}, {"compound_id": "LB-0691E81927BE", "smiles": "CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1"}, {"compound_id": "LB-63BED28BDC80", "smiles": "CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(C3CCCC[C@H]3CCO)nc12"}, {"compound_id": "LB-1DA23808BC86", "smiles": "Nc1nc(N[C@H]2CC3CCC2C3)sc1C(=O)c1ccccc1[N+](=O)[O-]"}, {"compound_id": "LB-64FDF7E4A27E", "smiles": "COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1"}, {"compound_id": "LB-A8A2D6EA75AB", "smiles": "CC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1"}, {"compound_id": "LB-B65DC508E2F2", "smiles": "COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC"}, {"compound_id": "LB-0CC80C8B7CCE", "smiles": "CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@@H]1CO"}, {"compound_id": "LB-1926491FE2ED", "smiles": "COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1N1CCNCC1"}, {"compound_id": "LB-F1C212AE6A86", "smiles": "C[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc([S@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F"}, {"compound_id": "LB-1A66145045A9", "smiles": 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{"compound_id": "LB-3799508B4B4E", "smiles": "COc1ccc(NC(=S)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1"}, {"compound_id": "LB-ED5DEFAB7840", "smiles": "S=C(Nc1cccc(Cl)c1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-6BC20420F0F6", "smiles": "S=C(Nc1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-7FF76170F0EA", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccccc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-274958064F51", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccc(OC)cc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-54637AB3A285", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4cccc(Cl)c4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-EE2723FCC19F", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-47C951293FD4", "smiles": "O=C(c1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-EED5CB76A3F2", "smiles": "COc1ccc(C(=O)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1"}, {"compound_id": "LB-16932719FB78", "smiles": 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"O=C(CCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1)NO"}, {"compound_id": "LB-4FB0363E273A", "smiles": "NC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C(=O)N4CCC(Nc5ncc(I)cn5)CC4)c3)nc12"}, {"compound_id": "LB-67E5B7132F7E", "smiles": "Cc1nn2c(-c3ccccc3)ccnc2c1/C(N)=N/O"}, {"compound_id": "LB-651402CCDCD3", "smiles": "Cc1nn2c(-c3ccc(Cl)cc3)ccnc2c1/C(N)=N/O"}, {"compound_id": "LB-C38080F870E7", "smiles": "Cc1nn2c(-c3ccc(Br)cc3)ccnc2c1/C(N)=N/O"}, {"compound_id": "LB-B9744A2755C2", "smiles": "Cc1nc(-c2c(C)nn3c(-c4ccccc4)ccnc23)no1"}, {"compound_id": "LB-FF93B8CB7942", "smiles": "COc1ccc(-c2ccnc3c(-c4noc(C)n4)c(C)nn23)cc1"}, {"compound_id": "LB-73BDD36633CB", "smiles": "CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C(=O)CO)CC6)cn5)ncc4F)cc3n21"}, {"compound_id": "LB-767E1AFBCFED", "smiles": "CN(C)[C@H]1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)C1"}, {"compound_id": "LB-2DD2D6D9FDAE", "smiles": "CN(C)[C@H]1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)C1"}, {"compound_id": 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{"compound_id": "LB-8FAC4A519498", "smiles": "Nc1cc(-c2c[nH]c3ccccc23)nn1-c1nc(Nc2ccc(Cl)cc2)nc(N2CCOCC2)n1"}, {"compound_id": "LB-8A61F75B60BB", "smiles": "Nc1cc(-c2c[nH]c3ccccc23)nn1-c1nc(Nc2ccc(Br)cc2)nc(N2CCOCC2)n1"}, {"compound_id": "LB-38FF82B4C3C4", "smiles": "O=C(c1ccc2ccccc2c1)c1cn(-c2ccccc2)nc1C1=Nn2c(S)nnc2SC1"}, {"compound_id": "LB-09D28856586F", "smiles": "O=C(c1ccc2ccccc2c1)c1cn(-c2ccccc2)nc1C1=Nn2c(Cc3nnc4n3N=C(c3nn(-c5ccccc5)cc3C(=O)c3ccc5ccccc5c3)CS4)nnc2SC1"}, {"compound_id": "LB-79A55DA49718", "smiles": "NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1"}, {"compound_id": "LB-B6721808AD4A", "smiles": "NC(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1"}, {"compound_id": "LB-DFFE55C2AAFF", "smiles": "CN(C)C(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1"}, {"compound_id": "LB-9E90C22C1DF5", "smiles": "CCN(/C=C/c1nc(Nc2ccccc2)nc2[nH]cnc12)CC"}, {"compound_id": "LB-71E374F0C448", "smiles": "C(=C/N1CCCCCC1)\\c1nc(Nc2ccccc2)nc2[nH]cnc12"}]}

data/cox2_card.json ADDED Viewed

	@@ -0,0 +1,43 @@

+{
+ "board": "COX2",
+ "target": "CHEMBL230",
+ "type": "IC50",
+ "cut": 2022,
+ "threshold": 6.0,
+ "n_train": 4024,
+ "n_test": 491,
+ "positive_rate": 0.6802443991853361,
+ "noise_floor": {
+  "pairs": 29221,
+  "compounds": 656,
+  "median": 0.6939011129837942,
+  "mean": 0.8653227074825043,
+  "p75": 1.2272437815030628,
+  "p90": 1.8293037728310244,
+  "sd_single": 0.7671300598249152
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.6802443991853361,
+   "mae": 0.9269477494249706
+  },
+  "최근접 이웃": {
+   "auroc": 0.6051336816812234,
+   "prauc": 0.7317648337475388,
+   "mae": 1.052550089039404
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.6031122468438919,
+   "prauc": 0.7277611401497694,
+   "mae": 0.9608777477780086
+  }
+ },
+ "near_threshold": 212,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
+ "built": "2026-08-22"
+}

data/cox2_test.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"board": "COX2", "n": 491, "compounds": [{"compound_id": "LB-1D1CBBBB7610", "smiles": "O=C(NCCc1c[nH]c2ccccc12)c1cc2cc(Cl)ccc2n1Cc1ccc(F)cc1"}, {"compound_id": "LB-86FFA3568D77", "smiles": "O=C(c1cc2cc(Cl)ccc2n1Cc1ccc(F)cc1)N1CCN(c2ccccc2)CC1"}, {"compound_id": "LB-47B68D2EACC9", "smiles": "O=C(c1cc2ccccc2n1Cc1ccc(F)cc1)N1CCN(c2ncccn2)CC1"}, {"compound_id": "LB-DE01ABAE4D55", "smiles": "O=C(c1nn(Cc2ccc(F)cc2)c2ccccc12)N1CCN(c2ncccn2)CC1"}, {"compound_id": "LB-136EB73168B4", "smiles": "Cc1c(C(=O)NN)nnn1-c1ccc(S(N)(=O)=O)cc1"}, {"compound_id": "LB-3A975B370783", "smiles": "Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1nc2ccccc2[nH]c1=O"}, {"compound_id": "LB-EED9EC171C3A", "smiles": "Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nc2ccccc2nc1O"}, {"compound_id": "LB-BF6C0D8E1D92", "smiles": "Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nc2ccccc2nc1O"}, {"compound_id": "LB-E8569D8C8AAC", "smiles": "Cc1nn(-c2ccccc2)c(N2CCNCC2)c1/C=N/Nc1nc2ccccc2nc1O"}, {"compound_id": "LB-FC0D1B895195", "smiles": 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{"compound_id": "LB-7587C8DBC57A", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccccc2F)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(Br)cc1"}, {"compound_id": "LB-35AB73B72934", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1"}, {"compound_id": "LB-8298A753ABC6", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(Br)cc1"}, {"compound_id": "LB-3ADED6B66F79", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc(Cl)c2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1"}, {"compound_id": "LB-5974A8273E1B", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc(Cl)c2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(Br)cc1"}, {"compound_id": "LB-B5D8F2584635", "smiles": "CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccccc2Cl)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1"}, {"compound_id": "LB-266BE08436B0", "smiles": "Bc1ccc(C(NC(=O)c2cc(-c3ccccc3Cl)n(-c3ccc(S(N)(=O)=O)cc3)n2)P(=O)(OCC)OCC)cc1"}, {"compound_id": "LB-51D2435F06A5", "smiles": 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{"compound_id": "LB-F3107958CE05", "smiles": "C=CCn1c(-c2ccc(C)cc2)cs/c1=N\\NC(=O)c1cc(NCCCC)c(Oc2ccccc2)c(S(N)(=O)=O)c1"}, {"compound_id": "LB-71DF6D598346", "smiles": "C=CCn1c(-c2ccc(OC)cc2)cs/c1=N\\NC(=O)c1cc(NCCCC)c(Oc2ccccc2)c(S(N)(=O)=O)c1"}, {"compound_id": "LB-56E89EE8B36F", "smiles": "CCCCNc1cc(C(=O)N/N=c2\\scc(-c3ccc(Cl)cc3)n2-c2ccc(Br)cc2)cc(S(N)(=O)=O)c1Oc1ccccc1"}, {"compound_id": "LB-B87133BFABCB", "smiles": "CCCCNc1cc(C(=O)N/N=c2\\scc(-c3ccc(C)cc3)n2-c2ccc(Br)cc2)cc(S(N)(=O)=O)c1Oc1ccccc1"}, {"compound_id": "LB-F87E3A13806A", "smiles": "CCCCNc1cc(C(=O)N/N=c2\\scc(-c3ccc(OC)cc3)n2-c2ccc(Br)cc2)cc(S(N)(=O)=O)c1Oc1ccccc1"}, {"compound_id": "LB-44981DFBDDC9", "smiles": "CCCCNc1cc(-c2n[nH]c(=S)n2-c2ccccc2)cc(S(N)(=O)=O)c1Oc1ccccc1"}, {"compound_id": "LB-5FDB4C844A1F", "smiles": "CCCCNc1cc(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)cc(S(N)(=O)=O)c1Oc1ccccc1"}, {"compound_id": "LB-F61D51FD0011", "smiles": "C=CCc1ccc(-n2c(-c3cc(NCCCC)c(Oc4ccccc4)c(S(N)(=O)=O)c3)n[nH]c2=S)cc1"}, {"compound_id": "LB-ED5B210A2BA4", "smiles": "O=Cc1cn(-c2ccccc2)nc1-c1ccccc1"}, {"compound_id": "LB-BE62FBC25E40", "smiles": "O=Cc1cn(-c2ccc(Br)cc2)nc1-c1ccc(Br)cc1"}, {"compound_id": "LB-9D762B387BFA", "smiles": "NS(=O)(=O)c1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)cc2C=O)cc1"}, {"compound_id": "LB-C65173E966F1", "smiles": "CS(=O)(=O)c1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C=O)cc1"}, {"compound_id": "LB-6A829767B150", "smiles": "NS(=O)(=O)c1ccc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc1"}, {"compound_id": "LB-FF689478A9D8", "smiles": "CS(=O)(=O)c1ccc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc1"}, {"compound_id": "LB-22076E6ACC1A", "smiles": "NS(=O)(=O)c1ccc(C(=O)OCCn2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc1"}, {"compound_id": "LB-420F95754323", "smiles": "CS(=O)(=O)c1ccc(C(=O)OCCn2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc1"}, {"compound_id": "LB-A0EACD2EBB90", "smiles": "CCC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C"}, {"compound_id": "LB-252CFCF416AE", "smiles": "Cc1c(C(=O)/C=C/c2ccccc2)nnn1-c1ccc(S(N)(=O)=O)cc1"}, {"compound_id": 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{"compound_id": "LB-6CB561C01DB3", "smiles": "CC1=C(CC(=O)Oc2ccc(N(C)N=O)cc2)c2cc(F)ccc2/C1=C\\c1ccc([S+](C)[O-])cc1"}, {"compound_id": "LB-091854A068A1", "smiles": "NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)O)n2-c2ccc(I)cc2)cc1"}, {"compound_id": "LB-DC78AB5F1617", "smiles": "Cc1c(-c2nnc(S)n2N=Cc2ccc(N(C)C)cc2)cnn1-c1ccccc1"}, {"compound_id": "LB-04D8B539DB2E", "smiles": "Cc1c(-c2nnc(S)n2N=Cc2ccc(F)cc2)cnn1-c1ccc(S(C)(=O)=O)cc1"}, {"compound_id": "LB-DF1FAF7B90F0", "smiles": "COc1ccc(C=Nn2c(S)nnc2-c2cnn(-c3ccc(S(C)(=O)=O)cc3)c2C)cc1OC"}, {"compound_id": "LB-22413A942C27", "smiles": "O=C(CN1C(=O)S/C(=C\\c2ccc(O)cc2)C1=O)Nc1nccs1"}, {"compound_id": "LB-B4C4548EE1BB", "smiles": "O=C(CN1C(=O)S/C(=C\\c2ccc(O)cc2)C1=O)Nc1nc2ccccc2s1"}, {"compound_id": "LB-9CD8CF83AAA2", "smiles": "O=C(CN1C(=O)S/C(=C\\c2c[nH]c3ccccc23)C1=O)Nc1nc2ccccc2s1"}, {"compound_id": "LB-54983BA7EDAB", "smiles": "O=C(CN1C(=O)S/C(=C\\c2c[nH]c3ccccc23)C1=O)Nc1nccs1"}, {"compound_id": "LB-A131CD9F0A88", "smiles": "O=C1S/C(=C\\c2ccc(O)cc2)C(=O)N1CNc1nc2ccccc2s1"}, {"compound_id": "LB-F50FEA77062D", "smiles": "O=C1S/C(=C\\c2c[nH]c3ccccc23)C(=O)N1CNc1nc(-c2ccccc2)cs1"}, {"compound_id": "LB-7A40BC66FF77", "smiles": "O=C1S/C(=C\\c2ccccc2)C(=O)N1CNc1nc(-c2cc(Cl)cs2)c(Nc2ccccc2)s1"}, {"compound_id": "LB-463CCA9DE2F6", "smiles": "C/C=C1\\SC(=O)N(CNc2nc(-c3cc(Cl)cs3)c(Nc3ccc(S(N)(=O)=O)cc3)s2)C1=O"}, {"compound_id": "LB-AD9A8E95483F", "smiles": "O=C(/C=C/c1ccccc1)Nc1ccc2sc(NCN3C(=O)CSC3=O)nc2c1"}, {"compound_id": "LB-35B7DAE042CD", "smiles": "COc1cc(/C=C/C(=O)Nc2ccc3sc(NCN4C(=O)CSC4=O)nc3c2)ccc1O"}, {"compound_id": "LB-B68E8FE52D8E", "smiles": "O=C1S/C(=C\\c2ccccc2)C(=O)N1c1csc(Nc2ccccc2)n1"}, {"compound_id": "LB-8B2197577ED0", "smiles": "O=C1S/C(=C\\c2c[nH]c3ccccc23)C(=O)N1c1csc(Nc2ccccc2)n1"}, {"compound_id": "LB-60392BF083DE", "smiles": "CS(=O)(=O)c1ccc(-n2cc(/C=C3/SC(=O)NC3=O)c(-c3ccccc3)n2)cc1"}, {"compound_id": "LB-B69257A656F9", "smiles": "O=C1CCC(N2C(=O)c3cccc(NC4CCC(NC(=O)CCCCn5cc(CCC(=O)Oc6ccccc6C(=O)O)nn5)CC4)c3C2=O)C(=O)N1"}, {"compound_id": "LB-652E898C33EB", "smiles": "Cc1ncsc1-c1ccc([C@@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCn2cc(CCC(=O)Oc3ccccc3C(=O)O)nn2)C(C)(C)C)cc1"}, {"compound_id": "LB-A5977F740E6F", "smiles": "Cc1nc(C)c(/C=C2\\CN(C)C/C(=C\\c3nc(C)c(C)nc3C)C2=O)nc1C"}, {"compound_id": "LB-F059D76559CF", "smiles": "CC(=O)c1ccccc1C(=O)N1CCN(Cc2nc(C)c(C)nc2C)CC1"}, {"compound_id": "LB-ED8B383D0A11", "smiles": "Oc1ccc(/C=C/c2cc(O)cc(O)c2-c2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)cc1"}, {"compound_id": "LB-5C8125B77FBE", "smiles": "Oc1ccc(/C=C/c2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)cc1"}, {"compound_id": "LB-FBB7D470BBD8", "smiles": "O=Cc1ccc2c(c1)[C@@H](c1cc(O)cc(O)c1)[C@H](c1ccc(O)cc1)O2"}, {"compound_id": "LB-DA36830F0A6B", "smiles": "Oc1ccc(C2Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3C2c2cc(O)cc(O)c2)cc1"}, {"compound_id": "LB-12E5C560CD7F", "smiles": "CCO[C@@H](c1cc(O)cc(O)c1)C(c1ccc(O)cc1)c1c(O)cc(O)cc1/C=C/c1ccc(O)cc1"}, {"compound_id": "LB-A65A3637E3A0", "smiles": "Oc1ccc(/C=C/c2cc(O)cc(O)c2I)cc1"}, {"compound_id": "LB-BE6BF9E31D12", "smiles": "Oc1ccc(/C=C/c2cc(O)cc(O)c2Cl)cc1"}, {"compound_id": "LB-D0CA72B54E5B", "smiles": "COc1ccc2c(c1)c(CC(=O)[S-])c(C)n2C(=O)c1ccc(Cl)cc1.[Na+]"}, {"compound_id": "LB-64143B1F967D", "smiles": "O=C([S-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]"}, {"compound_id": "LB-AC22735908D6", "smiles": "COc1ccc2cc([C@H](C)C(=O)[S-])ccc2c1.[Na+]"}, {"compound_id": "LB-1F3276F1B717", "smiles": "CC(C(=O)[S-])c1ccc(-c2ccccc2)c(F)c1.[Na+]"}, {"compound_id": "LB-C5AEEFE0F6EE", "smiles": "Cc1c(C(=O)NNC(=O)Nc2ccccc2)sc2nc3ccccc3n12"}, {"compound_id": "LB-EB8B0E153293", "smiles": "Cc1nc(-c2sc3nc4ccccc4n3c2C)ccc1C(=O)NNC(=O)Nc1ccccc1"}, {"compound_id": "LB-340A82DA04C4", "smiles": "NNC(N)=S"}, {"compound_id": "LB-8816F8B88444", "smiles": "OCCc1ccc(N=C=S)cc1"}, {"compound_id": "LB-9DDF4DF421E3", "smiles": "O=C(OCCc1ccc(N=C=S)cc1)c1ccc(F)cc1"}, {"compound_id": "LB-281198B8AF59", "smiles": "C[S+]([O-])CCCCN=C=S"}, {"compound_id": "LB-14CAB18333DD", "smiles": "COc1ccc(/C=C2\\SC(=S)N(NC(=O)c3sc4ccccc4c3Cl)C2=O)cc1OC"}, {"compound_id": "LB-19B8425C9ACE", "smiles": "CCOC(=O)c1c(-c2ccc(OC)cc2)[nH]c2c(/N=N/c3ccc(O)cc3)c(N)nn2c1=O"}, {"compound_id": "LB-4FAA16AB5502", "smiles": "CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(/N=N/c3ccc(O)cc3)c(N)nn2c1=O"}, {"compound_id": "LB-CA89C8CE0FC1", "smiles": "CCOC(=O)c1c(-c2ccc(OC)cc2)nc2c(/N=N/c3ccc(O)cc3)c(N)nn2c1C"}, {"compound_id": "LB-7D067E359954", "smiles": "CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)nc2c(/N=N/c3ccc(O)cc3)c(N)nn2c1C"}, {"compound_id": "LB-F5B5F657184B", "smiles": "Cc1ccc(-c2cc(-c3cccs3)n3nc(N)c(/N=N/c4ccc(O)cc4)c3n2)cc1"}, {"compound_id": "LB-A16CD2F27B41", "smiles": "Nc1nn2c(-c3cccs3)cc(-c3ccc(Br)cc3)nc2c1/N=N/c1ccc(O)cc1"}, {"compound_id": "LB-DAC13B843CA7", "smiles": "Nc1nn2c(-c3cccs3)cc(-c3ccc(F)cc3)nc2c1/N=N/c1ccc(O)cc1"}, {"compound_id": "LB-C8B119820D4B", "smiles": "CN(C)c1ccc(-c2nc3c(/N=N/c4ccc(O)cc4)c(N)nn3c(N)c2C#N)cc1"}, {"compound_id": "LB-54A6FB316C38", "smiles": "N#Cc1c(-c2ccc(F)cc2)nc2c(/N=N/c3ccc(O)cc3)c(N)nn2c1N"}]}

data/cyp2c9_card.json ADDED Viewed

	@@ -0,0 +1,43 @@

+{
+ "board": "CYP2C9",
+ "target": "CHEMBL3397",
+ "type": "IC50",
+ "cut": 2022,
+ "threshold": 5.0,
+ "n_train": 2435,
+ "n_test": 371,
+ "positive_rate": 0.5929919137466307,
+ "noise_floor": {
+  "pairs": 1997,
+  "compounds": 103,
+  "median": 0.24715461488112567,
+  "mean": 0.39534371771606364,
+  "p75": 0.46653811010924073,
+  "p90": 0.9014386751853536,
+  "sd_single": 0.3504820192518295
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.5929919137466307,
+   "mae": 0.4743088526790385
+  },
+  "최근접 이웃": {
+   "auroc": 0.5360776640577964,
+   "prauc": 0.6112073858789884,
+   "mae": 0.7282577944228771
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.5966586393738711,
+   "prauc": 0.6741109526993954,
+   "mae": 0.5123108537789479
+  }
+ },
+ "near_threshold": 177,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
+ "built": "2026-08-22"
+}

data/cyp2c9_test.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"board": "CYP2C9", "n": 371, "compounds": [{"compound_id": "LB-048EDB6B2F41", "smiles": "Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2"}, {"compound_id": "LB-BDAFF1940DAF", "smiles": "O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1"}, {"compound_id": "LB-4F82B0CC4AB7", "smiles": "Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1"}, {"compound_id": "LB-AE5EF31553C5", "smiles": "Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1"}, {"compound_id": "LB-9A2BD9AA7EF9", "smiles": "Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)n2)cn1"}, {"compound_id": "LB-C1A094A8FC5C", "smiles": "Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1"}, {"compound_id": "LB-B721F7CB349B", "smiles": "Fc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1"}, {"compound_id": "LB-9691682B8464", "smiles": "Clc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1"}, {"compound_id": "LB-63558C6862DF", "smiles": "Cc1cc(-c2ccncc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.Cl"}, {"compound_id": "LB-565F645A82E6", "smiles": "Br.Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2ccncc2)cc1F"}, {"compound_id": "LB-CBA4FE77FC47", "smiles": "CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)N4CCC4)cn3)cc(OC(C)C)c2)n1)OCC"}, {"compound_id": "LB-EBA45AFD281E", "smiles": "c1ccc2oc(-c3csc(C4CCN(Cc5nc6ncccc6[nH]5)CC4)n3)cc2c1"}, {"compound_id": "LB-D9F8CA592FE8", "smiles": "c1ccc2oc(-c3csc(C4CCN(Cc5nc6cnccc6[nH]5)CC4)n3)cc2c1"}, {"compound_id": "LB-3B50730BCC4C", "smiles": "O=C(O)c1nn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cc(Oc3ccccc3)ccc12"}, {"compound_id": "LB-24F8DC4BBC36", "smiles": "Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2"}, {"compound_id": "LB-C3ADFAAC03C3", "smiles": "CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)NC(C)(C)CO)cn2)c1"}, {"compound_id": "LB-953A00CE405A", "smiles": "CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@H]3CCOC3)cn2)c1"}, {"compound_id": "LB-CD51CE02CAC3", "smiles": "CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2[nH]1"}, 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"Cn1nc2c(=O)n(C3CC3)cnc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F"}, {"compound_id": "LB-566C7E62F25D", "smiles": "O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cc1)CC1CC1"}, {"compound_id": "LB-861AA09F90E4", "smiles": "O=c1[nH]ccc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN4CC[C@H](F)C4)n3)c12"}, {"compound_id": "LB-59BA15136A76", "smiles": "Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1"}, {"compound_id": "LB-040039EB83E3", "smiles": "C[C@@H](N(C)Cc1ccc(C#Cc2ccc(F)cc2F)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F"}, {"compound_id": "LB-78F431613A7B", "smiles": "CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O"}, {"compound_id": "LB-96810AF47151", "smiles": "Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CC(F)(F)F)c(C)nc21"}, {"compound_id": "LB-1BB32FE9A873", "smiles": "Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl"}, {"compound_id": "LB-4056FABCFDED", "smiles": "Cn1cnc2ccc(-c3nc4ccc(C5CC5)cc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21"}, {"compound_id": "LB-8EEE37E43214", "smiles": "COC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1"}, {"compound_id": "LB-6D47BBB1D54C", "smiles": "COc1c(Cl)cccc1Nc1c(-c2ccncc2F)[nH]c2c1C(=O)NC[C@@H]2C[C@@H]1COCCO1"}, {"compound_id": "LB-210B1064FB7E", "smiles": "COc1c(Cl)cccc1Nc1c(-c2ccncn2)[nH]c2c1C(=O)NC[C@@H]2C[C@@H]1COCCO1"}, {"compound_id": "LB-BFD69CA3A154", "smiles": "COc1c(Cl)cccc1Nc1c(-c2ccnc(C)n2)[nH]c2c1C(=O)NC[C@@H]2C[C@@H]1COCCO1"}, {"compound_id": "LB-DD7D0E32F029", "smiles": "C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)cc1"}, {"compound_id": "LB-F34A05DF9F02", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1"}, {"compound_id": "LB-F5912A7F9469", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)c(F)c1"}, {"compound_id": "LB-B42E8BE76A22", "smiles": "COc1ncnc(C2CC2)c1-c1nc(N2CCOC[C@H]2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2occc2n1"}, {"compound_id": "LB-C728AFF0A5BE", "smiles": "Cn1c(=O)oc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21"}, {"compound_id": "LB-AE7B769C19A5", "smiles": "Cc1nn(-c2cccnc2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12.O=C(O)/C=C/C(=O)O"}, {"compound_id": "LB-1868C68DA610", "smiles": "Cc1nc2ccc(CN3CCCN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1"}, {"compound_id": "LB-F5CA26AE4EDA", "smiles": "Cc1nc2ccc(CN3C[C@@H](C)CN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1"}, {"compound_id": "LB-875A340258D8", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCC(O)CC5)s4)cc3OC)nc2N1C1CCCC1"}, {"compound_id": "LB-6BFA6DEA76AB", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C)CC5)s4)cc3OC)nc2N1C1CCCC1"}, {"compound_id": "LB-0558710DA69E", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C(C)=O)CC5)s4)cc3OC)nc2N1C1CCCC1"}, {"compound_id": "LB-D1422F38CF19", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1"}, {"compound_id": "LB-001BA87F6710", "smiles": "Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)ccc2nc1N"}, {"compound_id": "LB-77CFC1FC3B18", "smiles": "Nc1nc2cnc(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3)cc2c2c1COC2"}, {"compound_id": "LB-1BEA22F70CF7", "smiles": "CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1"}, {"compound_id": "LB-D76AFF87D662", "smiles": "COc1cc(CC(=O)N2CCC(NC(=O)NCc3ccc(OC(F)(F)F)cc3)CC2)cc(OC)c1"}, {"compound_id": "LB-7262C3143E7D", "smiles": "O=S(=O)(Nc1cc(-c2ccsc2)no1)c1ccccc1F"}, {"compound_id": "LB-7C89E0A9BBB8", "smiles": "O=C1CCC(N2C(=O)c3cccc(NCCCCCn4cc(CN5CCN(CCCn6cc(C7=C(c8c[nH]c9ccccc89)C(=O)NC7=O)c7ccccc76)CC5)nn4)c3C2=O)C(=O)N1"}, {"compound_id": "LB-28275F6B2296", "smiles": "Fc1cc(NC2=NCC3(CCOCC3)CO2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12"}, {"compound_id": "LB-B20CD7498437", "smiles": "N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccncc4)cc3F)n2)cc1"}, {"compound_id": "LB-FE788A4F54A2", "smiles": "COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F"}, {"compound_id": "LB-053C4ECA4612", "smiles": "COc1ccc2c(Oc3ccc(CC(=O)NO)cc3)ccnc2c1"}, {"compound_id": "LB-8809748461F5", "smiles": "COc1ccc2c(Oc3ccc(C4(C(=O)NO)CCCC4)cc3)ccnc2n1"}, {"compound_id": "LB-89C66482FF1E", "smiles": "COc1ccc(N2C(=O)C(C)(C)N(Cc3ccc(Br)c(C)c3)C2=S)cc1"}, {"compound_id": "LB-36B86FB33DC6", "smiles": "COc1ccc(N2C(=O)C(C)(C)N(Cc3ccc(C)c(C)c3)C2=S)cc1"}, {"compound_id": "LB-3FA89B9A6A66", "smiles": "CC1(C)C(=O)N(c2ccc(Oc3ccccc3)cc2)C(=S)N1Cc1ccc(S(N)(=O)=O)c(F)c1"}, {"compound_id": "LB-05BEDCB70252", "smiles": "CC1(C)C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=S)N1Cc1ccc(S(N)(=O)=O)c(F)c1"}, {"compound_id": "LB-2ABE8877D0EE", "smiles": "COc1ccc(N2C(=O)/C(=C/c3ccccc3C(F)(F)F)SC2=S)cc1"}, {"compound_id": "LB-1666F6A65E89", "smiles": "O=C(O)CCC(=O)N1N=C(c2ccc[nH]2)CC1c1cnc2ccccc2c1"}, {"compound_id": "LB-9B00CA09608E", "smiles": "Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1"}, {"compound_id": "LB-28125CE81DE0", "smiles": "CC(C)(C)[C@@H]1Cc2c(nc3c(C(F)(F)F)cc(C4CC4)cn23)-c2[nH]c(=O)c(C(=O)O)cc21"}, {"compound_id": "LB-AFC9B729871A", "smiles": "COc1cc(OC(F)F)c2nc3c(n2c1)C[C@@H](C(C)(C)C)c1cc(C(=O)O)c(=O)[nH]c1-3"}, {"compound_id": "LB-914FA9268D45", "smiles": "C[C@H]1CCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c1Cl"}, {"compound_id": "LB-3781DA44F5F8", "smiles": "Cn1nnc(-c2oncc2CC(=O)N(C2CC3(CC3)C2)[C@@H](C(=O)NC23CC(C)(C2)C3)c2cc(F)ccc2F)n1"}, {"compound_id": "LB-CAA6EABE9774", "smiles": "Cn1nnc(-c2c(CC(=O)N(C3CC4(CC4)C3)[C@@H](C(=O)NC34CC(C)(C3)C4)c3ccccc3Cl)cnn2C)n1"}, {"compound_id": "LB-F3AAE7453934", "smiles": "COc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1"}, {"compound_id": "LB-D3E6296DC477", "smiles": "Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)nc1"}, {"compound_id": "LB-7AB88946DCBB", "smiles": "C=CS(=O)(=O)N1CCC[C@@H](Nc2nc(N)nc(Nc3cccc(Oc4ccccc4)c3)n2)C1"}, {"compound_id": "LB-366C92524F72", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(Cl)c3OCCCO)nc2N1C1CCCC1"}, {"compound_id": "LB-97A02291342C", "smiles": "C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)c(=O)c3[nH]2)C1"}, {"compound_id": "LB-758358EB604D", "smiles": "Nc1cc(F)c(S(=O)(=O)N[C@H]2CNC2=O)cc1C(=O)Nc1ccc(F)c(C(F)F)c1"}, {"compound_id": "LB-919ECED10EC7", "smiles": "Cn1c(=O)c2c(ncn2CCC(=O)NNC(=O)c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)n(C)c1=O"}, {"compound_id": "LB-D1E1F2814323", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc(OCCF)cc2)ncc1Br"}, {"compound_id": "LB-083335CC26A8", "smiles": "CNC(=O)OC(C(=O)O)c1ccc(F)c(-c2ccc(OC)c(C(=O)N[C@H]3[C@@H](C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]4CC[C@@H]3/C4=C\\C3CC3)c2)c1"}, {"compound_id": "LB-2B6C32B6666B", "smiles": "[2H]C([2H])([2H])N(Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F"}]}

data/cyp2d6_card.json ADDED Viewed

	@@ -0,0 +1,43 @@

+{
+ "board": "CYP2D6",
+ "target": "CHEMBL289",
+ "type": "IC50",
+ "cut": 2022,
+ "threshold": 5.0,
+ "n_train": 2676,
+ "n_test": 268,
+ "positive_rate": 0.44029850746268656,
+ "noise_floor": {
+  "pairs": 2958,
+  "compounds": 100,
+  "median": 0.5419716871893607,
+  "mean": 0.7433935990968057,
+  "p75": 1.0469965626762239,
+  "p90": 1.7739347659824798,
+  "sd_single": 0.65903687863192
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.44029850746268656,
+   "mae": 0.596600795371179
+  },
+  "최근접 이웃": {
+   "auroc": 0.570225988700565,
+   "prauc": 0.47987148312398575,
+   "mae": 0.7231413517206466
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.5662994350282486,
+   "prauc": 0.5129934490737377,
+   "mae": 0.666372615929406
+  }
+ },
+ "near_threshold": 200,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
+ "built": "2026-08-22"
+}

data/cyp2d6_test.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"board": "CYP2D6", "n": 268, "compounds": [{"compound_id": "LB-9166DC7F1C09", "smiles": "O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1"}, {"compound_id": "LB-D7B5C9134205", "smiles": "Fc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1"}, {"compound_id": "LB-4F194A64C6BA", "smiles": "Clc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1"}, {"compound_id": "LB-1FB36A7E8501", "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12"}, {"compound_id": "LB-2484862C7C3C", "smiles": "Br.Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2ccncc2)cc1F"}, {"compound_id": "LB-9E29751B6704", "smiles": "NCCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-CBB009CAE59E", "smiles": "NCCCCN(C[C@@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-450ED38B0CF1", "smiles": "NCCCCN(C[C@H]1Cc2cccnc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-420CFE62EB6F", "smiles": "NCCCCN(C[C@@H]1Cc2cccnc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-174E35B0C7D2", 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{"compound_id": "LB-52A33A9F976D", "smiles": "C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c(C(N)=O)c3cnccn23)cc1"}, {"compound_id": "LB-A2F9F666F2E3", "smiles": "C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c(C(N)=O)c3c(NC)nccn23)cc1"}, {"compound_id": "LB-4A2EB4D18761", "smiles": "C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnccn23)cc1"}, {"compound_id": "LB-25555DEF131F", "smiles": "C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cncc(C)n23)cc1"}, {"compound_id": "LB-F43F48F9760B", "smiles": "C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1"}, {"compound_id": "LB-ECB74EEB47F1", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1"}, {"compound_id": "LB-7FD9F71897AE", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(OC)c3)c(C(N)=O)c3cnc(C)cn23)cc1"}, {"compound_id": "LB-9DD829DDBCDE", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)cc1"}, {"compound_id": "LB-9354E10DEED6", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3F)c(C(N)=O)c3cnc(C)cn23)cc1"}, {"compound_id": "LB-245BDD6ABFD2", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)c(F)c1"}, {"compound_id": "LB-D94C40BBCF60", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)c(F)c1"}, {"compound_id": "LB-34895A0AE981", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)c(C)c1"}, {"compound_id": "LB-3FCC5FFF9CF5", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)cc1F"}, {"compound_id": "LB-5E6FD3254D8F", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)nc1"}, {"compound_id": "LB-A2939EB73D1A", "smiles": "C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)cc1"}, {"compound_id": "LB-369CBAE2CFC9", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCC(O)CC5)s4)cc3OC)nc2N1C1CCCC1"}, {"compound_id": "LB-ACB447B4C6DF", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C)CC5)s4)cc3OC)nc2N1C1CCCC1"}, {"compound_id": "LB-214BE132B5B8", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C(C)=O)CC5)s4)cc3OC)nc2N1C1CCCC1"}, {"compound_id": "LB-3786151E3148", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1"}, {"compound_id": "LB-9ACC360456AA", "smiles": "Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)ccc2nc1N"}, {"compound_id": "LB-372BDCE5DA27", "smiles": "Nc1nc2cnc(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3)cc2c2c1COC2"}, {"compound_id": "LB-1F6E204322B9", "smiles": "COc1cc(CC(=O)N2CCC(NC(=O)NCc3ccc(OC(F)(F)F)cc3)CC2)cc(OC)c1"}, {"compound_id": "LB-64FA769FD4F3", "smiles": "COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2P(C)(C)=O)n1"}, {"compound_id": "LB-4ACAFE7A9EF0", "smiles": "O=C1CCC(N2C(=O)c3cccc(NCCCCCn4cc(CN5CCN(CCCn6cc(C7=C(c8c[nH]c9ccccc89)C(=O)NC7=O)c7ccccc76)CC5)nn4)c3C2=O)C(=O)N1"}, {"compound_id": "LB-72A212B6FE82", "smiles": "C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(F)c(F)c(F)c4F)c(Cl)cc23)CC1"}, {"compound_id": "LB-DB0E5F1BBD2B", "smiles": "COc1ccc2c(Oc3ccc(CC(=O)NO)cc3)ccnc2c1"}, {"compound_id": "LB-D598021B76B4", "smiles": "Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1"}, {"compound_id": "LB-3297D3A85C3D", "smiles": "C[C@H]1CCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c1Cl"}, {"compound_id": "LB-6F359A136155", "smiles": "Cn1nnc(-c2oncc2CC(=O)N(C2CC3(CC3)C2)[C@@H](C(=O)NC23CC(C)(C2)C3)c2cc(F)ccc2F)n1"}, {"compound_id": "LB-A082B69067EE", "smiles": "Cn1nnc(-c2c(CC(=O)N(C3CC4(CC4)C3)[C@@H](C(=O)NC34CC(C)(C3)C4)c3ccccc3Cl)cnn2C)n1"}, {"compound_id": "LB-D79809631137", "smiles": "CC(C)Oc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)c(F)cc3F)cnc2c1"}, {"compound_id": "LB-798EE9180AC1", "smiles": "CC(C)Oc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1"}, {"compound_id": "LB-2F1914FF0A25", "smiles": "COc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1"}, {"compound_id": "LB-DE615FAEA79A", "smiles": "Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)nc1"}, {"compound_id": "LB-9D43E7626B60", "smiles": "COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1Cl"}, {"compound_id": "LB-39ACEB186C0F", "smiles": "C=CS(=O)(=O)N1CCC[C@@H](Nc2nc(N)nc(Nc3cccc(Oc4ccccc4)c3)n2)C1"}, {"compound_id": "LB-8B2DA7CED65C", "smiles": "C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)c(=O)c3[nH]2)C1"}, {"compound_id": "LB-A1B85099D582", "smiles": "Nc1cc(F)c(S(=O)(=O)N[C@H]2CNC2=O)cc1C(=O)Nc1ccc(F)c(C(F)F)c1"}, {"compound_id": "LB-AF568793AD2C", "smiles": "CCOC(=O)c1c(C2CN(c3cc(C(=O)NCCN(CC)CC)c4ccccc4n3)C2)nc2ccccn12"}]}

data/cyp3a4_card.json ADDED Viewed

	@@ -0,0 +1,43 @@

+{
+ "board": "CYP3A4",
+ "target": "CHEMBL340",
+ "type": "IC50",
+ "cut": 2022,
+ "threshold": 5.0,
+ "n_train": 4814,
+ "n_test": 600,
+ "positive_rate": 0.6666666666666666,
+ "noise_floor": {
+  "pairs": 8092,
+  "compounds": 224,
+  "median": 0.5098331865252561,
+  "mean": 0.7079861602501635,
+  "p75": 0.924279286061882,
+  "p90": 1.599956536906448,
+  "sd_single": 0.6276473051863152
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.6666666666666666,
+   "mae": 0.5737513093544662
+  },
+  "최근접 이웃": {
+   "auroc": 0.5475,
+   "prauc": 0.6889337175792507,
+   "mae": 0.7688290944184132
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.5716875000000001,
+   "prauc": 0.756977775207494,
+   "mae": 0.5854913625448301
+  }
+ },
+ "near_threshold": 391,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
+ "built": "2026-08-22"
+}

data/cyp3a4_test.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"board": "CYP3A4", "n": 600, "compounds": [{"compound_id": "LB-2BB5A59F407E", "smiles": "Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2"}, {"compound_id": "LB-A5407533C3C8", "smiles": "COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5cc(-n6ccnc6)ccc5C4)cc3)n2)cc1OC"}, {"compound_id": "LB-FEEC4EE6DBC8", "smiles": "COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5ccc(-n6ccnc6)cc5C4)cc3)n2)cc1OC"}, {"compound_id": "LB-B4E9154B0D81", "smiles": "COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCn5cncc5C4)cc3)n2)cc1OC"}, {"compound_id": "LB-AA504B5C2D90", "smiles": "COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1OC"}, {"compound_id": "LB-E7C13A9154DE", "smiles": "COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5ccncc5C4)cc3)n2)cc1OC"}, {"compound_id": "LB-A4F4766F27CA", "smiles": "COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5cc(-n6ccnc6)ccc5o4)n3)cc1)CC2"}, {"compound_id": "LB-41D4C588C79F", "smiles": "COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccc(-n5ccnc5)cc4)n3)cc1)CC2"}, {"compound_id": "LB-7CCD7D433C1F", "smiles": "COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(Oc5cccnc5)ccc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2"}, {"compound_id": "LB-175FA2172592", "smiles": "COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OCCc5cccnc5)ccc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2"}, {"compound_id": "LB-33C78C44B348", "smiles": "COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1OCc1ccccc1"}, {"compound_id": "LB-77595678F6C8", "smiles": "COc1cc(NC(=O)c2cnc3ccccc3c2)c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1OCc1ccccc1"}, {"compound_id": "LB-B18F90B6762F", "smiles": "COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCn5cncc5C4)cc3)n2)cc1OCc1ccccc1"}, {"compound_id": "LB-CEE86F912DA3", "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2c(C#N)cnc2C(N)=N1"}, {"compound_id": "LB-3D2A31D3C9AA", "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)Cn2c(C#N)cnc2C(N)=N1"}, 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{"compound_id": "LB-7750F1143039", "smiles": "C[C@@H](Oc1ccc2ncc3c(c2c1)CCOC3)c1cncc(-c2nc(Cl)c[nH]2)c1"}, {"compound_id": "LB-A158C7427396", "smiles": "C[C@@H](Oc1ccc2ncc(CO)cc2c1)c1cncc(-c2nc(Cl)c[nH]2)c1"}, {"compound_id": "LB-9AA7C90F1234", "smiles": "C[C@@H](Oc1ccc(-c2ccn[nH]2)cc1)c1cncc(-c2nc(Cl)c[nH]2)c1"}, {"compound_id": "LB-B09FEEF4DFA0", "smiles": "C[C@@H](Oc1cccc(-c2ccn[nH]2)c1)c1cncc(-c2nc(Cl)c[nH]2)c1"}, {"compound_id": "LB-28206ED1D911", "smiles": "CC(Oc1ccc2c(=O)cc3n(c2c1)CCOC3)c1cncc(-c2nc(Cl)c[nH]2)c1"}, {"compound_id": "LB-F9AEFFBA68F5", "smiles": "C[C@@H](Oc1ccc2c(=O)cc3n(c2c1)CCOC3)c1cncc(-c2nc(C(F)(F)F)c[nH]2)c1"}, {"compound_id": "LB-A0B7878218A0", "smiles": "Cc1nc2ccc(CN3CCCN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1"}, {"compound_id": "LB-98386A29C2DE", "smiles": "Cc1nc2ccc(CN3C[C@@H](C)CN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1"}, {"compound_id": "LB-E9E5013F9AC7", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCC(O)CC5)s4)cc3OC)nc2N1C1CCCC1"}, {"compound_id": 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{"compound_id": "LB-A251B14F110E", "smiles": "COc1cc2c(Nc3ccc(Cl)c(OC)n3)c(C#N)cnc2cc1OCCON1CCN(C)CC1"}, {"compound_id": "LB-C1A72AC9C7FD", "smiles": "N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccncc4)cc3F)n2)cc1"}, {"compound_id": "LB-2CC0BE3BEF05", "smiles": "C[C@@H](n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O"}, {"compound_id": "LB-5B89E6EF4A04", "smiles": "COc1ccc2c(Oc3ccc(CC(=O)NO)cc3)ccnc2c1"}, {"compound_id": "LB-701D55100A06", "smiles": "CC(C)n1cnc(-c2ccc(F)cc2)c1-c1nc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c[nH]1"}, {"compound_id": "LB-C332CB7B1DAB", "smiles": "CNC(=O)C1CN(C(=O)c2onc3ccccc23)CC12CCN(C(=O)c1noc3ccccc13)CC2"}, {"compound_id": "LB-17E1E7C8CC74", "smiles": "C[C@H]1CCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c1Cl"}, {"compound_id": "LB-B49034DADAA4", "smiles": "O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C[C@H]1CCCO1)C(=O)Cn1cnc2ccccc21"}, {"compound_id": "LB-17903F0E759D", "smiles": "O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C[C@H]1CCCO1)C(=O)Cn1cncc1-c1ccccc1"}, {"compound_id": "LB-FA825EAB958B", "smiles": "Cc1ncn(CC(=O)N(C[C@H]2CCCO2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c1-c1ccccc1"}, {"compound_id": "LB-4503E001D4D2", "smiles": "Cn1ncc(CC(=O)N(C2CCCC2)[C@@H](C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-c1ccccc1"}, {"compound_id": "LB-15549BDF7BE3", "smiles": "CC(C)N(C(=O)Cc1cnn(C)c1-c1ccccc1)[C@@H](C(=O)NC12CC(C)(C1)C2)c1cc(F)ccc1F"}, {"compound_id": "LB-F438B9FB9D1A", "smiles": "CC(C)N(C(=O)Cc1cnn(C)c1-c1ccccc1)[C@@H](c1cn(C23CC(C)(C2)C3)nn1)c1cc(F)ccc1F"}, {"compound_id": "LB-6F4AC60C834A", "smiles": "COc1cccc(-c2c(CC(=O)N(C3CCCC3)C(C(=O)NC34CC(C)(C3)C4)c3ccccc3)cnn2C)c1"}, {"compound_id": "LB-2623940B5C50", "smiles": "COc1cccc(-c2c(CC(=O)N(C3CCCC3)C(C(=O)NC34CC(C)(C3)C4)c3ccccc3)cnn2C)c1F"}, {"compound_id": "LB-01C4396846FD", "smiles": "Cn1ncc(CC(=O)N(C2CCCC2)C(C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-c1ccc(F)cc1F"}, {"compound_id": "LB-BDA3A6344AB3", "smiles": "Cn1ncc(CC(=O)N(C2CCCC2)C(C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-c1c(F)cccc1F"}, {"compound_id": 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"CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4CCOC4)ccc3OC)c12"}, {"compound_id": "LB-A717F84191AE", "smiles": "CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4C[C@H](OC)C4)ccc3OC)c12"}, {"compound_id": "LB-7B3B0B2D716A", "smiles": "CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCC(N)CC4)ccc3OC)c12"}, {"compound_id": "LB-283D4324A79F", "smiles": "CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCC(NC5CCOCC5)CC4)ccc3OC)c12"}, {"compound_id": "LB-5AE526695E28", "smiles": "Nc1cc(F)c(S(=O)(=O)N[C@H]2CNC2=O)cc1C(=O)Nc1ccc(F)c(C(F)F)c1"}, {"compound_id": "LB-BEFBC6606521", "smiles": "CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1"}, {"compound_id": "LB-515F7880D987", "smiles": "Cn1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)nn1"}, {"compound_id": "LB-12F0898437CF", "smiles": "C/C(=N\\Nc1nc2ccccc2n1C1CN(C2CCN(c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1)c1ccccn1"}, {"compound_id": "LB-2E1053310079", "smiles": "Cc1ccc2c(c1)nc(/C=C/c1cccc3cccnc13)n2-c1cccc(OCCCN2CCN(C)CC2)c1"}, {"compound_id": "LB-A6B087C8B19D", "smiles": "COc1cc2nccc(Oc3ccc(NC(=O)c4ccncc4OC)cc3F)c2cc1OC"}, {"compound_id": "LB-CBDAC32BEB84", "smiles": "[2H]C([2H])([2H])N(Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F"}, {"compound_id": "LB-BD966CFFF71A", "smiles": "CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCn1ccnc1"}, {"compound_id": "LB-95374ABB8C2E", "smiles": "CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl"}, {"compound_id": "LB-7AEC968CA63A", "smiles": "CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl"}, {"compound_id": "LB-53274FDEAC3E", "smiles": "N#Cc1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1"}, {"compound_id": "LB-E738E29B9A4A", "smiles": "N#Cc1ccc(-c2csc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1"}]}

data/flt3_card.json ADDED Viewed

	@@ -0,0 +1,43 @@

+{
+ "board": "FLT3",
+ "target": "CHEMBL1974",
+ "type": "IC50",
+ "cut": 2022,
+ "threshold": 7.0,
+ "n_train": 2913,
+ "n_test": 853,
+ "positive_rate": 0.5920281359906213,
+ "noise_floor": {
+  "pairs": 2253,
+  "compounds": 208,
+  "median": 0.5092806171722817,
+  "mean": 0.7446517140162544,
+  "p75": 1.1448002669415995,
+  "p90": 1.746860258269562,
+  "sd_single": 0.6601522287378142
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.5920281359906213,
+   "mae": 1.1057739284178207
+  },
+  "최근접 이웃": {
+   "auroc": 0.5893649709798566,
+   "prauc": 0.6396349642424544,
+   "mae": 1.1510891856768526
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.6213980880846706,
+   "prauc": 0.7279459727823858,
+   "mae": 0.9858170086772374
+  }
+ },
+ "near_threshold": 281,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
+ "built": "2026-08-22"
+}

data/flt3_test.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"board": "FLT3", "n": 853, "compounds": [{"compound_id": "LB-AE9FAC78497A", "smiles": "COc1ccc(CNc2ccc3c(c2)ncn3-c2ccccc2)cc1OC"}, {"compound_id": "LB-56B8F0104F1B", "smiles": "COc1cc(CNc2ccc3c(c2)ncn3-c2ccccc2)ccc1OCCO"}, {"compound_id": "LB-F3E0310B7E0F", "smiles": "NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCC(N)CC3)n2)cn1"}, {"compound_id": "LB-7C44F16B969C", "smiles": "NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@H](O)CC3)n2)cn1"}, {"compound_id": "LB-5FB2404A189D", "smiles": "CNc1nc(Nc2ccc(C(N)=O)nc2)ncc1C(F)(F)F"}, {"compound_id": "LB-AC8F3D03C406", "smiles": "NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@H](N)CC3)n2)cn1"}, {"compound_id": "LB-C6C861859F7C", "smiles": "NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCOCC3)n2)cn1"}, {"compound_id": "LB-CAA7E1071A19", "smiles": "NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cn1"}, {"compound_id": "LB-0EB73BD5FCDB", "smiles": "C[C@H]1CC[C@H](Nc2nc(Nc3ccc(C(N)=O)nc3)ncc2C(F)(F)F)CC1"}, {"compound_id": "LB-5AEEFE97FF12", "smiles": 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"Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)Nc4cccc(F)c4)cc3)n2)[nH]n1"}, {"compound_id": "LB-1BFEB7D52AE9", "smiles": "CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC)nn23)c1"}, {"compound_id": "LB-46DF3AD71411", "smiles": "CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1"}, {"compound_id": "LB-D52D4A0939C4", "smiles": "CNC(=O)c1cncc(-c2cnc3cc(-c4cnn(C)c4)c(OC4CCOC4)nn23)c1"}, {"compound_id": "LB-978FD5D7FFCB", "smiles": "CNC(=O)c1ccc(F)c(-c2cnc3cc(-c4cnn(C)c4)c(OC)nn23)c1"}, {"compound_id": "LB-F2300499B480", "smiles": "CNC(=O)c1cc(C)cc(-c2cnc3cc(-c4cnn(C(C)C)c4)c(O[C@H]4CCOC4)nn23)c1"}, {"compound_id": "LB-29DE2EAB2860", "smiles": "CNC(=O)c1cc(C)c(F)c(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1"}, {"compound_id": "LB-A8F99AA3E9A9", "smiles": "CNC(=O)c1cc(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c(F)c(C(F)F)c1"}, {"compound_id": "LB-847D1716B13D", "smiles": "CNC(=O)c1cc(F)c(F)c(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1"}, {"compound_id": "LB-A660924EB052", "smiles": 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{"compound_id": "LB-895754C7D093", "smiles": "Cc1ccc2nc(-c3n[nH]c4ccc(C(=O)NCCCN)cc34)[nH]c2c1"}, {"compound_id": "LB-D11B31750931", "smiles": "NCCCNC(=O)c1ccc2[nH]nc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2c1"}, {"compound_id": "LB-7BE995D6B924", "smiles": "COc1ccc2nc(-c3n[nH]c4ccc(C(=O)NCCCN)cc34)[nH]c2c1"}, {"compound_id": "LB-2D662D8E1439", "smiles": "COCCOc1ccc2nc(-c3n[nH]c4ccc(C(=O)NCCCN)cc34)[nH]c2c1"}, {"compound_id": "LB-69DC76682DBA", "smiles": "NCCCNC(=O)c1ccc2[nH]nc(-c3nc4ccc(N5CCCC5)cc4[nH]3)c2c1"}, {"compound_id": "LB-9147552ACE5B", "smiles": "NCCCNC(=O)c1ccc2[nH]nc(-c3nc4ccc(N5CCCCC5)cc4[nH]3)c2c1"}, {"compound_id": "LB-94058AE8BD6D", "smiles": "CN1CCN(c2ccc3nc(-c4n[nH]c5ccc(C(=O)NCCCN)cc45)[nH]c3c2)CC1"}, {"compound_id": "LB-783EBCDFED45", "smiles": "NCCCNC(=O)c1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1"}, {"compound_id": "LB-7D2D51E9980E", "smiles": "NCCCNC(=O)c1ccc2[nH]nc(-c3nc4ccc(-c5ccccc5)cc4[nH]3)c2c1"}, {"compound_id": "LB-2C23FFB2E78B", "smiles": 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"COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C"}, {"compound_id": "LB-7F61426E65D0", "smiles": "O=C(Nc1ccc(Oc2ccnc(NC(=O)N3CC(O)C3)c2)c(F)c1)c1cn(-c2cccnc2)nn1"}, {"compound_id": "LB-42E857931BBE", "smiles": "Cc1cc(-c2ccc(NC(=O)Cc3ccccc3C)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-972CC5C2D960", "smiles": "Cc1cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-CEAC8258F96C", "smiles": "Cc1cccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)c1"}, {"compound_id": "LB-34939295D50E", "smiles": "Cc1cc(-c2ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-A4C6E7F22CBF", "smiles": "Cc1cc(-c2ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-ADB6714A9D4B", "smiles": "Cc1cc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-376EDD7F828A", "smiles": "Cc1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-7B0B9FB669CD", "smiles": "Cc1cc(-c2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-85838039B69A", "smiles": "Cc1cc(-c2ccc(NC(=O)Nc3ccc(C(C)C)cc3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-EEFE7283EF13", "smiles": "Cc1cc(-c2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-BB7810CFCBF4", "smiles": "CCCc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)cc1"}, {"compound_id": "LB-C662B8149791", "smiles": "CCCCc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)cc1"}, {"compound_id": "LB-61C7A0495573", "smiles": "Cc1cc(-c2ccc(NC(=O)Nc3ccc(OCc4ccccc4)cc3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-BD9895AADBA5", "smiles": "Cc1cc(-c2ccc(NC(=O)Nc3ccc(S(F)(F)(F)(F)F)cc3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-DA002AC41BA6", "smiles": "Cc1ccc(NC(=O)Nc2ccc(Cc3cc(C)nc4onc(N)c34)cc2)cc1"}, {"compound_id": "LB-021C9886628F", "smiles": "CCc1ccc(NC(=O)Nc2ccc(Cc3cc(C)nc4onc(N)c34)cc2)cc1"}, {"compound_id": "LB-A5BE5A25FBB4", "smiles": "Cc1cc(Cc2ccc(NC(=O)Nc3cccc(C(C)C)c3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-B6EE85E43019", "smiles": "Cc1cc(Cc2ccc(NC(=O)Nc3ccc(C(C)C)cc3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-3691A3D05634", "smiles": "Cc1cc(Cc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-4739487EB8A1", "smiles": "Cc1cc(-c2ccc(NC(=O)c3ccccc3C)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-CF7E126100DE", "smiles": "Cc1cc(-c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-40FBFEC4D428", "smiles": "Cc1cccc(C(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)c1"}, {"compound_id": "LB-AE2ADD6E9170", "smiles": "Cc1cc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-E849AC2E375E", "smiles": "Cc1cc(-c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-71D830FCCE41", "smiles": "Cc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)cc1"}, {"compound_id": "LB-8C1AAA094D11", "smiles": "COc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)cc1"}, {"compound_id": "LB-FC51EF9928F6", "smiles": "COc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)cc1[N+](=O)[O-]"}, {"compound_id": "LB-C1FE709481F2", "smiles": "Cc1cc(-c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3F)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-B74B9F6CD3CE", "smiles": "Cc1cc(-c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-DEBC9599263B", "smiles": "Cc1cc(-c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3C)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-67996A6C0C98", "smiles": "COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc(-c2cc(C)nc3onc(N)c23)cc1"}, {"compound_id": "LB-B964C7AD9CDB", "smiles": "Cc1cc(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-CD6A9811FDCF", "smiles": "Cc1cc(-c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-2B22A725A01A", "smiles": "CCc1cccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)c1"}, {"compound_id": "LB-A4A4C0A5303D", "smiles": "CCc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)cc1"}, {"compound_id": "LB-C02376CE714A", "smiles": "Cc1cc(-c2ccc(NC(=O)Nc3cccc(C(C)C)c3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-4AE073E13970", "smiles": "Cc1cc(-c2ccc(NC(=O)Nc3cccc(C(C)(C)C)c3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-27608652EB39", "smiles": "Cc1cc(-c2ccc(NC(=O)Nc3ccc(C#N)cc3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-39A4B050242B", "smiles": "CCc1cccc(NC(=O)Nc2ccc(Cc3cc(C)nc4onc(N)c34)cc2)c1"}, {"compound_id": "LB-B785816957F3", "smiles": "Cc1cc(Cc2ccc(NC(=O)Nc3cccc(C(C)(C)C)c3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-B518CD194A3D", "smiles": "Cc1cc(Cc2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)c2c(N)noc2n1"}, {"compound_id": "LB-77D59AFF15BE", "smiles": "COc1cccc(CC(=O)Nc2ccc(-c3cc(C)nc4nocc34)cc2)c1"}, {"compound_id": "LB-38CEAE424336", "smiles": "Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)no3)cc2)cn1"}, {"compound_id": "LB-0344CE191221", "smiles": "CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cn[nH]c5)ccc43)cc2)on1"}, {"compound_id": "LB-D749340B18F9", "smiles": "CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cccnc5)ccc43)cc2)on1"}, {"compound_id": "LB-5DF4B408F9C3", "smiles": "CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(C5CCNCC5)ccc43)cc2)on1"}, {"compound_id": "LB-5A562E492AD7", "smiles": "Cc1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cn[nH]c5)ccc43)cc2)sn1"}, {"compound_id": "LB-A8E29D7AFD33", "smiles": "Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)n[nH]3)cc2)cn1"}, {"compound_id": "LB-D127BF788017", "smiles": "Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1cccnc1"}, {"compound_id": "LB-144C910C177A", "smiles": "O=C(Nc1ccccc1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)s1"}, {"compound_id": "LB-8B76956C9B54", "smiles": "Cc1cccc(NC(=O)Nc2nnc(Sc3ncnc4oc(-c5ccccc5)c(-c5ccccc5)c34)s2)c1"}, {"compound_id": "LB-5889765B38EE", "smiles": "Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4oc(-c5ccccc5)c(-c5ccccc5)c34)s2)cc1"}, {"compound_id": "LB-2FC2E2F77CC8", "smiles": "COc1cccc(NC(=O)Nc2nnc(Sc3ncnc4oc(-c5ccccc5)c(-c5ccccc5)c34)s2)c1"}, {"compound_id": "LB-CDBC7CE50905", "smiles": "COc1ccc(NC(=O)Nc2nnc(Sc3ncnc4oc(-c5ccccc5)c(-c5ccccc5)c34)s2)cc1"}, {"compound_id": "LB-FB115A44616B", "smiles": "O=C(Nc1cccc(F)c1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)s1"}, {"compound_id": "LB-95FC650CA774", "smiles": "O=C(Nc1cccc(Cl)c1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)s1"}, {"compound_id": "LB-ABC067911BFE", "smiles": "O=C(Nc1ccc(Cl)cc1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)s1"}, {"compound_id": "LB-AB0126AF31AF", "smiles": "O=C(Nc1nnc(Sc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)s1)Nc1ccccc1Br"}, {"compound_id": "LB-7F1FD8A5D411", "smiles": "O=C(Nc1ccc(Br)cc1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)s1"}, {"compound_id": "LB-20FFA0D12D59", "smiles": "O=C(Nc1nnc(Sc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)s1)Nc1ccc(F)cc1F"}, {"compound_id": "LB-A3F78228FE90", "smiles": "O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)s1"}, {"compound_id": "LB-3AFE9ED74F24", "smiles": "O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)s1"}, {"compound_id": "LB-4AEF418319BD", "smiles": "O=C(Nc1ccccc1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)cc23)s1"}, {"compound_id": "LB-01B22F278376", "smiles": "Cc1cccc(NC(=O)Nc2nnc(Sc3ncnc4oc(-c5ccccc5)cc34)s2)c1"}, {"compound_id": "LB-5E2BE7675067", "smiles": "COc1cccc(NC(=O)Nc2nnc(Sc3ncnc4oc(-c5ccccc5)cc34)s2)c1"}, {"compound_id": "LB-B8FA043AEBDE", "smiles": "COc1ccc(NC(=O)Nc2nnc(Sc3ncnc4oc(-c5ccccc5)cc34)s2)cc1"}, {"compound_id": "LB-9879A614A82E", "smiles": "O=C(Nc1cccc(F)c1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)cc23)s1"}, {"compound_id": "LB-2A2BC815D547", "smiles": "O=C(Nc1cccc(Cl)c1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)cc23)s1"}, {"compound_id": "LB-F8DBF257D158", "smiles": "O=C(Nc1ccc(Cl)cc1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)cc23)s1"}, {"compound_id": "LB-C3FE794F395B", "smiles": "O=C(Nc1ccc(Br)cc1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)cc23)s1"}, {"compound_id": "LB-54351F4CC5F6", "smiles": "Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4oc(-c5ccccc5)cc34)s2)cc1Cl"}, {"compound_id": "LB-5D6C21C0A1A7", "smiles": "O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)cc23)s1"}, {"compound_id": "LB-04E34163D6D1", "smiles": "O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)cc23)s1"}, {"compound_id": "LB-4B6CDA797134", "smiles": "COc1ccc(-c2cc3c(Sc4nnc(NC(=O)Nc5ccccc5)s4)ncnc3o2)cc1"}, {"compound_id": "LB-05CED87F4E59", "smiles": "COc1ccc(NC(=O)Nc2nnc(Sc3ncnc4oc(-c5ccc(OC)cc5)cc34)s2)cc1"}, {"compound_id": "LB-9CA30D8FEF6B", "smiles": "COc1ccc(-c2cc3c(Sc4nnc(NC(=O)Nc5cccc(Cl)c5)s4)ncnc3o2)cc1"}, {"compound_id": "LB-593D1EE18F8B", "smiles": "COc1ccc(-c2cc3c(Sc4nnc(NC(=O)Nc5ccc(Cl)cc5)s4)ncnc3o2)cc1"}, {"compound_id": "LB-046DE533D1BB", "smiles": "COc1ccc(-c2cc3c(Sc4nnc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)s4)ncnc3o2)cc1"}, {"compound_id": "LB-DBAD11A8B9FE", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1"}, {"compound_id": "LB-AED4DBBB59DE", "smiles": "O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)c(Cl)c4)cc3)ccn2)cn1)NO"}, {"compound_id": "LB-7E83273B2A2B", "smiles": 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{"compound_id": "LB-53F2670D3FD3", "smiles": "CN1CCN(c2ccc(-c3n[nH]c4cc(-c5ccnc(N)c5)ccc34)cc2)CC1"}, {"compound_id": "LB-2EB0BC3467B1", "smiles": "Nc1cc(-c2ccc3c(-c4ccc(N5CCOCC5)cc4)n[nH]c3c2)ccn1"}, {"compound_id": "LB-3CCBB3B74554", "smiles": "Nc1cc(-c2ccc3c(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)n[nH]c3c2)ccn1"}, {"compound_id": "LB-080CD3E889CD", "smiles": "CN1CCN(Cc2ccc(-c3n[nH]c4cc(-c5ccnc(N)c5)ccc34)cc2)CC1"}, {"compound_id": "LB-6217E31473A0", "smiles": "Nc1cc(-c2ccc3c(-c4ccc(CN5CCOCC5)cc4)n[nH]c3c2)ccn1"}, {"compound_id": "LB-4CD947369803", "smiles": "Nc1cc(-c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)ccn1"}, {"compound_id": "LB-622ED3071A6C", "smiles": "Nc1cc(-c2ccc3c(/C=C/c4ccncc4)n[nH]c3c2)ccn1"}, {"compound_id": "LB-3A5A2F8E5E22", "smiles": "Nc1cc(-c2ccc3c(/C=C/c4cccnc4)n[nH]c3c2)ccn1"}, {"compound_id": "LB-DB5D0ADE4E85", "smiles": "COc1cc(/C=C/c2n[nH]c3cc(-c4ccnc(N)c4)ccc23)cc(OC)c1"}, {"compound_id": "LB-19A6B270D281", "smiles": "CN1CCN(c2ccc(/C=C/c3n[nH]c4cc(-c5ccnc(N)c5)ccc34)cc2)CC1"}, {"compound_id": "LB-5EAC7FA33D9A", "smiles": "Nc1cc(-c2ccc3c(/C=C/c4ccc(N5CCOCC5)cc4)n[nH]c3c2)ccn1"}, {"compound_id": "LB-E9084ABF1E12", "smiles": "CN1CCN(Cc2ccc(/C=C/c3n[nH]c4cc(-c5ccnc(N)c5)ccc34)cc2)CC1"}, {"compound_id": "LB-CEE0C8923437", "smiles": "Nc1cc(-c2ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c2)ccn1"}, {"compound_id": "LB-D86C716490FB", "smiles": "Nc1cc(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCOCC5)cc4)n[nH]c3c2)ccn1"}, {"compound_id": "LB-409686E1D59C", "smiles": "Nc1cc(-c2ccc3c(/C=C/c4ccc(CN5CCOCC5)c(F)c4)n[nH]c3c2)ccn1"}, {"compound_id": "LB-519A10248505", "smiles": "Nc1cc(-c2ccc3c(/C=C/c4ccc(CN5CCOCC5)c(Cl)c4)n[nH]c3c2)ccn1"}, {"compound_id": "LB-A0F9B0008D90", "smiles": "Nc1cc(-c2ccc3c(CCc4ccc(CN5CCOCC5)c(F)c4)n[nH]c3c2)ccn1"}, {"compound_id": "LB-10FA83EBCB80", "smiles": "Nc1nccc(-c2ccc3c(/C=C/c4ccc(CN5CCOCC5)c(F)c4)n[nH]c3c2)n1"}, {"compound_id": "LB-A5B7A54E9CB6", "smiles": "Nc1cc(-c2cnc3c(/C=C/c4ccc(CN5CCOCC5)c(F)c4)n[nH]c3c2)ccn1"}]}

data/jak2_card.json ADDED Viewed

	@@ -0,0 +1,43 @@

+{
+ "board": "JAK2",
+ "target": "CHEMBL2971",
+ "type": "IC50",
+ "cut": 2022,
+ "threshold": 7.0,
+ "n_train": 9012,
+ "n_test": 1288,
+ "positive_rate": 0.5349378881987578,
+ "noise_floor": {
+  "pairs": 7728,
+  "compounds": 2165,
+  "median": 0.3217852172546003,
+  "mean": 0.7157160157386837,
+  "p75": 1.0368188615332787,
+  "p90": 2.4193469446705613,
+  "sd_single": 0.6345000139527338
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.5349378881987578,
+   "mae": 1.0019648986136043
+  },
+  "최근접 이웃": {
+   "auroc": 0.5910516075413547,
+   "prauc": 0.586267869867982,
+   "mae": 1.1482579715741956
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.7303318787238527,
+   "prauc": 0.7163480623989892,
+   "mae": 0.9194816993033287
+  }
+ },
+ "near_threshold": 446,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
+ "built": "2026-08-22"
+}

data/jak2_test.json ADDED Viewed

The diff for this file is too large to render. See raw diff

data/maob_card.json ADDED Viewed

	@@ -0,0 +1,43 @@

+{
+ "board": "MAOB",
+ "target": "CHEMBL2039",
+ "type": "IC50",
+ "cut": 2022,
+ "threshold": 6.0,
+ "n_train": 3857,
+ "n_test": 877,
+ "positive_rate": 0.5051311288483467,
+ "noise_floor": {
+  "pairs": 17855,
+  "compounds": 347,
+  "median": 0.4406919890929881,
+  "mean": 0.7057459345379712,
+  "p75": 0.8464280318493191,
+  "p90": 2.0537766662735297,
+  "sd_single": 0.6256612894840171
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.5051311288483467,
+   "mae": 1.0600304084658474
+  },
+  "최근접 이웃": {
+   "auroc": 0.7043747594428436,
+   "prauc": 0.6462044319026191,
+   "mae": 1.0879387226790174
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.6337549801832916,
+   "prauc": 0.6352961740049115,
+   "mae": 1.0279754487195185
+  }
+ },
+ "near_threshold": 307,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
+ "built": "2026-08-22"
+}

data/maob_test.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"board": "MAOB", "n": 877, "compounds": [{"compound_id": "LB-6203CBE07C0C", "smiles": "C[C@H]1C[C@@H](C(N)=O)N(Cc2ccc(OCc3cccc(F)c3)cc2)C1"}, {"compound_id": "LB-33760720F3DB", "smiles": "C[C@@H]1C[C@@H](C(N)=O)N(Cc2ccc(OCc3cccc(F)c3)cc2)C1"}, {"compound_id": "LB-CD8A9EC02644", "smiles": "NC(=O)[C@@H]1C[C@H](O)CN1Cc1ccc(OCc2cccc(F)c2)cc1"}, {"compound_id": "LB-20A03C6D708F", "smiles": "NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1"}, {"compound_id": "LB-EB1DEEC2DE55", "smiles": "NC(=O)[C@@H]1C[C@@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1"}, {"compound_id": "LB-38D829012959", "smiles": "NC(=O)[C@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1"}, {"compound_id": "LB-585B612B138B", "smiles": "Cc1cc(OCc2cccc(F)c2)ccc1CN1C[C@@H](F)C[C@H]1C(N)=O"}, {"compound_id": "LB-6767D80240F8", "smiles": "NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1F"}, {"compound_id": "LB-C116DF4826DF", "smiles": "NC(=O)[C@@H]1C[C@@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1F"}, {"compound_id": "LB-BA677A954496", "smiles": "NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1Cl"}, {"compound_id": "LB-FB20D7850FD7", "smiles": "Cc1c(C)c2ccc(OCC3CCCN(Cc4cccc(F)c4)C3)cc2oc1=O"}, {"compound_id": "LB-7A0D7BB4EE09", "smiles": "Cc1c(C)c2ccc(OCC3CCCN(CCCC(F)F)C3)cc2oc1=O"}, {"compound_id": "LB-AB688658ABB9", "smiles": "Cc1c(C)c2ccc(OCC3CCN(Cc4cccc(F)c4)CC3)cc2oc1=O"}, {"compound_id": "LB-99CCA8FEC0FB", "smiles": "Cc1c(C)c2ccc(OCC3CCN(Cc4cccc(C(F)(F)F)c4)CC3)cc2oc1=O"}, {"compound_id": "LB-62F0A2AF573E", "smiles": "Cc1c(C)c2ccc(OCC3CCN(CCCC(F)F)CC3)cc2oc1=O"}, {"compound_id": "LB-45793F52E4EA", "smiles": "CCN(CCCOc1ccc2c(C)c(C)c(=O)oc2c1)Cc1cccc(F)c1"}, {"compound_id": "LB-1268076CE129", "smiles": "Cc1c(C)c2ccc(OCCCN(Cc3cccc(F)c3)C(C)C)cc2oc1=O"}, {"compound_id": "LB-73085AF12A3D", "smiles": "Cc1c(C)c2ccc(OCc3cccc(CN(C)CCCC(F)F)c3)cc2oc1=O"}, {"compound_id": "LB-17024393B8F9", "smiles": "Cc1c(C)c2ccc(OCc3ccc(CN(C)CCCC(F)F)cc3)cc2oc1=O"}, {"compound_id": "LB-88EA0D5D96EC", "smiles": "CN(CCCC(F)F)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1"}, {"compound_id": "LB-22D6EABA3892", "smiles": "CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1cccc(F)c1"}, {"compound_id": "LB-9C373ED10A19", "smiles": "CN(Cc1ccccc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1"}, {"compound_id": "LB-25893491020A", "smiles": "CN(Cc1ccccc1)Cc1ccc(COc2ccc3c(C(F)F)cc(=O)oc3c2)cc1"}, {"compound_id": "LB-99F0F48D0C57", "smiles": "Cc1c(C)c2ccc(OCC3CCN(Cc4ccccc4)CC3)cc2oc1=O"}, {"compound_id": "LB-3552CA8E9DAB", "smiles": "CN(CCCO)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1"}, {"compound_id": "LB-271028AC20C4", "smiles": "O=c1[nH]nc(/C=C/c2cccc([N+](=O)[O-])c2)o1"}, {"compound_id": "LB-BAC5D4A46556", "smiles": "O=c1[nH]nc(/C=C/c2ccc3c(c2)OCO3)o1"}, {"compound_id": "LB-71BC861C82C5", "smiles": "O=c1[nH]nc(/C=C/c2ccc(O)cc2)o1"}, {"compound_id": "LB-32C946FD3650", "smiles": "O=c1[nH]nc(/C=C/c2ccc(O)c(O)c2)o1"}, {"compound_id": "LB-2AF0A732FA8D", "smiles": "C#CCn1nc(/C=C/c2ccccc2)oc1=O"}, {"compound_id": "LB-02E13A7B677D", "smiles": "C#CCn1nc(/C=C/c2cccc(OC)c2)oc1=O"}, {"compound_id": "LB-4F1A762A748E", "smiles": "C#CCn1nc(/C=C/c2ccc(OC)cc2)oc1=O"}, {"compound_id": "LB-5E1941EB3654", "smiles": "C#CCn1nc(/C=C/c2cccc(O)c2)oc1=O"}, {"compound_id": "LB-AFB482B85DAB", "smiles": "C#CCNC(=O)/C=C/c1ccc(O)cc1"}, {"compound_id": "LB-99C2B1052E6F", "smiles": "CCN(CC)Cc1ccc(/C=C2\\Cc3cc(OC)c(OC)cc3C2=O)cc1"}, {"compound_id": "LB-9C4F78E7C00B", "smiles": "CCN(CC)Cc1ccc(/C=C2\\Cc3ccccc3C2=O)cc1"}, {"compound_id": "LB-D6E9672C5B1D", "smiles": "CCN(CC)Cc1ccc(/C=C2\\Cc3cc(OC)ccc3C2=O)cc1"}, {"compound_id": "LB-A40DDF52A08E", "smiles": "CCN(CC)Cc1ccc(C=C2Cc3cc(OC)ccc3C2=O)cc1"}, {"compound_id": "LB-D31C89584DA0", "smiles": "CCN(CC)Cc1ccc(/C=C2/Cc3cc(OC)ccc3C2=O)cc1"}, {"compound_id": "LB-1D2ECE169B11", "smiles": "CCN(CC)Cc1ccc(/C=C2\\Cc3ccc(OC)cc3C2=O)cc1"}, {"compound_id": "LB-9F5A472FCBC4", "smiles": "N#Cc1ccc(/N=N/c2ccc(O)c(-c3ccccc3)c2)cc1C#N"}, {"compound_id": "LB-D8A79FE78338", "smiles": "COc1ccc(/N=N/c2ccc(C#N)c(C#N)c2)cc1-c1ccccc1"}, {"compound_id": "LB-DD36F07872B3", "smiles": "N#Cc1ccc(/N=N/c2cc(-c3ccccc3)ccc2O)cc1C#N"}, {"compound_id": "LB-5BCC8E8D1DEE", "smiles": "CC(=O)Oc1ccc(-c2ccccc2)cc1/N=N/c1ccc(C#N)c(C#N)c1"}, {"compound_id": "LB-148B88DAE452", "smiles": "COc1cc(S)c(/N=N/c2ccc(C#N)c(C#N)c2)cc1OC"}, {"compound_id": "LB-19A7E62575F0", "smiles": "COc1cc(S)c(/N=N/c2cccc(C#N)c2C#N)cc1OC"}, {"compound_id": "LB-021028CF64AA", "smiles": "NCC(=CF)COc1ccc(F)cc1"}, {"compound_id": "LB-99B2F0177565", "smiles": "NCC(=CF)COc1ccccc1"}, {"compound_id": "LB-2AA4BC9FAE0E", "smiles": "NC/C(=C\\F)COc1ccccc1"}, {"compound_id": "LB-92E8E01D1683", "smiles": "Cc1ccccc1OC/C(=C/F)CN"}, {"compound_id": "LB-CC8D3C7D4781", "smiles": "Cl.NCC(=CF)C1Cc2ccccc2O1"}, {"compound_id": "LB-2C711F9A4730", "smiles": "Cl.NC/C(=C/F)[C@@H]1Cc2ccccc2O1"}, {"compound_id": "LB-1CE6AF282732", "smiles": "Cl.NC/C(=C/F)[C@H]1Cc2ccccc2O1"}, {"compound_id": "LB-E7A29C24A3EF", "smiles": 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"O=C(CN1C(=O)S/C(=C\\c2c[nH]c3ccccc23)C1=O)Nc1nccs1"}, {"compound_id": "LB-6E2108BBFB0F", "smiles": "O=C1S/C(=C\\c2ccc(O)cc2)C(=O)N1CNc1nc2ccccc2s1"}, {"compound_id": "LB-6883B0068890", "smiles": "O=C1S/C(=C\\c2c[nH]c3ccccc23)C(=O)N1CNc1nc(-c2ccccc2)cs1"}, {"compound_id": "LB-B86253AB5E3B", "smiles": "O=C1S/C(=C\\c2ccc(-c3ccccc3)cc2)C(=O)N1CNc1nc(-c2ccccc2)cs1"}, {"compound_id": "LB-0DAA2B0E2D72", "smiles": "O=C(/C=C/c1ccccc1)Nc1ccc2sc(NCN3C(=O)CSC3=O)nc2c1"}, {"compound_id": "LB-5FFEE84A1B31", "smiles": "COc1cc(/C=C/C(=O)Nc2ccc3sc(NCN4C(=O)CSC4=O)nc3c2)ccc1O"}, {"compound_id": "LB-2F41910C7FFC", "smiles": "O=C1S/C(=C\\c2ccccc2)C(=O)N1c1csc(Nc2ccccc2)n1"}, {"compound_id": "LB-FA9DECBEA2B4", "smiles": "O=C1S/C(=C\\c2c[nH]c3ccccc23)C(=O)N1c1csc(Nc2ccccc2)n1"}, {"compound_id": "LB-A0DB54E81CFA", "smiles": "CN(C)CCN1CCN(Cc2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1"}, {"compound_id": "LB-6D52C03D4C33", "smiles": "O=C(/C=C/c1ccc(-c2ccccc2)cc1)Nc1nc2ccc(O)cc2s1"}, {"compound_id": "LB-0D7E7B50C589", "smiles": "C#CCNc1ccc(-c2cc(-c3ccc(OCCN4CCOCC4)cc3)nc(N)n2)cc1"}, {"compound_id": "LB-5DFC06D52C8B", "smiles": "C#CCCCOc1ccc(-c2cc(-c3ccc(OCCN4CCOCC4)cc3)nc(-c3ccccc3)n2)cc1"}, {"compound_id": "LB-E50A76BD9265", "smiles": "CC(=O)C1=C(C)NC(SCCCSc2nnc(Cc3ccccc3Nc3c(Cl)cccc3Cl)n2-c2ccc(Cl)c(Cl)c2)=NC1c1ccc(Cl)cc1"}, {"compound_id": "LB-C32ED4364A6E", "smiles": "COc1ccc(N2CCN(Cc3nnc(SCC(=O)c4ccc(Cl)cc4)n3C)CC2)cc1"}, {"compound_id": "LB-7158D8D0C7A1", "smiles": "CC(C)(C)c1ccc(S(=O)(=O)c2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)cc1"}, {"compound_id": "LB-A52FBD6A7804", "smiles": "O=C1NC(=O)/C(=C/c2ccc(N3CCN(c4ccccc4)CC3)cc2)S1"}, {"compound_id": "LB-BAB54A172A12", "smiles": "CCOc1ccccc1N1CCN(c2ccc(/C=C3\\SC(=O)NC3=O)cc2)CC1"}, {"compound_id": "LB-A7645125A7D5", "smiles": "O=C1NC(=O)/C(=C/c2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)S1"}, {"compound_id": "LB-07952CCB55B7", "smiles": "O=C1NC(=O)/C(=C/c2ccc(N3CCN(C4CCCCC4)CC3)cc2)S1"}, {"compound_id": "LB-EB3FDF874BC3", "smiles": "O=C1S/C(=C\\c2ccc(N3CCN(c4ccccc4)CC3)cc2)C(=O)N1Cc1ccccc1"}, {"compound_id": "LB-FE6084BB1A9C", "smiles": "CCOc1ccccc1N1CCN(c2ccc(/C=C3\\SC(=O)N(Cc4ccccc4)C3=O)cc2)CC1"}, {"compound_id": "LB-9AFFCC6AD51D", "smiles": "O=C1S/C(=C\\c2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)C(=O)N1Cc1ccccc1"}, {"compound_id": "LB-1442CEF81856", "smiles": "O=C1S/C(=C\\c2ccc(N3CCN(C4CCCCC4)CC3)cc2)C(=O)N1Cc1ccccc1"}, {"compound_id": "LB-51E6D30822DE", "smiles": "C=CCN1C(=O)S/C(=C\\c2ccc(N3CCN(c4ccccc4OCC)CC3)cc2)C1=O"}, {"compound_id": "LB-5659648ED9D5", "smiles": "C=CCN1C(=O)S/C(=C\\c2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)C1=O"}, {"compound_id": "LB-4BAE63919532", "smiles": "C#CCN1C(=O)S/C(=C\\c2ccc(N3CCN(c4ccccc4)CC3)cc2)C1=O"}, {"compound_id": "LB-7FC3A6FDCBB9", "smiles": "C#CCN1C(=O)S/C(=C\\c2ccc(N3CCN(c4ccccc4OCC)CC3)cc2)C1=O"}, {"compound_id": "LB-C95E70FB0518", "smiles": "C#CCN1C(=O)S/C(=C\\c2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)C1=O"}, {"compound_id": "LB-763AC3C2844E", "smiles": "C#CCN1C(=O)S/C(=C\\c2ccc(N3CCN(C4CCCCC4)CC3)cc2)C1=O"}, {"compound_id": "LB-23F77F63CDEA", "smiles": "C#CCN(C)Cc1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1"}, {"compound_id": "LB-C9C5FE912B2A", "smiles": "CC(=O)Nc1nnc(-c2ccc(N3CCCC3)c(F)c2)s1"}, {"compound_id": "LB-C373E3346835", "smiles": "CC(=O)Nc1nnc(-c2ccc(N3CCOCC3)c(F)c2)s1"}, {"compound_id": "LB-212F28F6A40B", "smiles": "CC(=O)Nc1nnc(-c2ccc(N3CCSCC3)c(F)c2)s1"}, {"compound_id": "LB-06F90FDCE8CE", "smiles": "O=C(Nc1nnc(-c2ccc(N3CCSCC3)c(F)c2)s1)C1CC1"}, {"compound_id": "LB-F666B1A92A5A", "smiles": "CS(=O)(=O)Nc1nnc(-c2ccc(N3CCSCC3)c(F)c2)s1"}, {"compound_id": "LB-15E084A06A8D", "smiles": "CCS(=O)(=O)Nc1nnc(-c2ccc(N3CCSCC3)c(F)c2)s1"}, {"compound_id": "LB-A72D09F91D29", "smiles": "CCCCS(=O)(=O)Nc1nnc(-c2ccc(N3CCSCC3)c(F)c2)s1"}, {"compound_id": "LB-F6CAD29A95C6", "smiles": "O=S(=O)(Nc1nnc(-c2ccc(N3CCSCC3)c(F)c2)s1)C1CC1"}, {"compound_id": "LB-5E5FDECD704E", "smiles": "CN1CCN(c2ccc(C(=O)/C=C/c3cc(Br)ccc3F)cc2)CC1"}, {"compound_id": "LB-36B1D20E2D85", "smiles": "O=C(/C=C/c1ccccc1)c1ccc(N2CCOCC2)cc1"}, {"compound_id": "LB-F1C3FF9CE167", "smiles": "CN(C)c1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc1"}, {"compound_id": "LB-D7983EFB6CC3", "smiles": "O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCO2"}, {"compound_id": "LB-DD28F791D2CE", "smiles": "CCO/C(C)=N/Oc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1"}, {"compound_id": "LB-910AB1C4C819", "smiles": "CCO/C(C)=N/Oc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1"}, {"compound_id": "LB-51B526262A05", "smiles": "O=C(/C=C/c1ccc(F)cc1)c1ccc(Br)s1"}, {"compound_id": "LB-2D37646D6B25", "smiles": "O=C(/C=C/c1ccc(Br)cc1)c1ccc(Cl)s1"}, {"compound_id": "LB-AC21F7F9F711", "smiles": "O=C(/C=C/c1ccc(Cl)cc1)c1ccc(Cl)s1"}, {"compound_id": "LB-1B893E26E09E", "smiles": "COc1ccccc1/C=C1\\Oc2cc(OCCN3CCCC3)ccc2C1=O"}, {"compound_id": "LB-F595935AA235", "smiles": "COc1cc(/C=C2\\Oc3cc(OCCN4CCCCC4)ccc3C2=O)cc(OC)c1OC"}, {"compound_id": "LB-B0B92FB4B2D3", "smiles": "O=c1ccoc2ccc(OCCCN3CCCCC3)cc12"}, {"compound_id": "LB-20AB303C39E1", "smiles": "COc1ccc(/C=C2\\Oc3cc(OCCN4CCCC4)ccc3C2=O)c(OC)c1OC"}, {"compound_id": "LB-34FFFBB2645D", "smiles": "COc1ccc(/C=C/C(=O)c2ccccc2O)cc1OC"}, {"compound_id": "LB-66E703E25688", "smiles": "O=C(/C=C/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2"}, {"compound_id": "LB-CF12372A48D6", "smiles": "O=C(/C=C/C=C/c1ccc(Br)cc1)c1ccc2c(c1)OCO2"}, {"compound_id": "LB-21DFC0E70795", "smiles": "COc1ccc(/C=C/C=C/C(=O)c2ccc3c(c2)OCO3)cc1"}, {"compound_id": "LB-50215366ED51", "smiles": "O=C(/C=C/C=C/c1ccccc1)c1cc2ccccc2o1"}, {"compound_id": "LB-F4C74A25025F", "smiles": "O=C(/C=C/C=C/c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2o1"}, {"compound_id": "LB-9A52A044D8D8", "smiles": "O=C(/C=C/C=C/c1ccc(Br)cc1)c1cc2ccccc2o1"}, {"compound_id": "LB-4D097AECF446", "smiles": "COc1ccc(/C=C/C=C/C(=O)c2cc3ccccc3o2)cc1"}, {"compound_id": "LB-E03153F8EED5", "smiles": "O=C(/C=C/C=C/c1ccc(F)cc1)c1cc2ccccc2o1"}, {"compound_id": "LB-1003FACA22F2", "smiles": "O=C(/C=C/C=C/c1ccc(F)cc1)c1c[nH]c2ccccc12"}, {"compound_id": "LB-1141890C04E1", "smiles": "O=C(/C=C/C=C/c1ccc(Br)cc1)c1c[nH]c2ccccc12"}, {"compound_id": "LB-F398E36099C8", "smiles": "COc1ccc(/C=C/C=C/C(=O)c2c[nH]c3ccccc23)cc1"}, {"compound_id": "LB-A0BB96C5F066", "smiles": "O=C(/C=C/C=C/c1ccc(F)cc1)c1cccs1"}, {"compound_id": "LB-7690D860AF94", "smiles": "O=C(/C=C/C=C/c1ccc(Br)cc1)c1cccs1"}, {"compound_id": "LB-5EE9FFD06A3A", "smiles": "COc1ccc(/C=C/C=C/C(=O)c2cccs2)cc1"}, {"compound_id": "LB-AA675EBC88C8", "smiles": "O=C(/C=C/C=C/c1ccccc1)c1ccc(Br)s1"}, {"compound_id": "LB-2F104B46A8F0", "smiles": "O=C(/C=C/C=C/c1ccc(F)cc1)c1ccc(Br)s1"}, {"compound_id": "LB-2958A55E3CAE", "smiles": "O=C(/C=C/C=C/c1ccc(Br)cc1)c1ccc(Br)s1"}, {"compound_id": "LB-E46B258A9767", "smiles": "COc1ccc(/C=C/C=C/C(=O)c2ccc(Br)s2)cc1"}, {"compound_id": "LB-27D95C28E1F5", "smiles": "O=C(NCCC1CCN(Cc2ccccc2)CC1)c1coc2cc(OCc3ccccc3)ccc2c1=O"}, {"compound_id": "LB-B7C8251A705B", "smiles": "C#CCOc1c(CN2CCCCC2)cc(-c2cc(=O)c3ccccc3o2)cc1OC"}, {"compound_id": "LB-839F06DAABCA", "smiles": "C#CCCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1CN1CCCCC1"}, {"compound_id": "LB-4715DEF27154", "smiles": "Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1F"}, {"compound_id": "LB-83C27C449708", "smiles": "Cl.O=S(=O)(c1ccccc1)n1ncc2cc(-n3cc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nn3)ccc21"}, {"compound_id": "LB-73D48EAF6D65", "smiles": "Cc1ccccc1/C=C/C(=O)Nc1ccc2[nH]ccc2c1"}, {"compound_id": "LB-A65B2625694A", "smiles": "Cc1cccc(/C=C/C(=O)Nc2ccc3[nH]ccc3c2)c1"}, {"compound_id": "LB-DD013B8FC77C", "smiles": "O=C(/C=C/c1ccccc1Cl)Nc1ccc2[nH]ccc2c1"}, {"compound_id": "LB-3F31CDAD844F", "smiles": "O=C(/C=C/c1ccccc1F)Nc1ccc2[nH]ccc2c1"}, {"compound_id": "LB-42A3D285181C", "smiles": "O=C(/C=C/c1cccc(F)c1)Nc1ccc2[nH]ccc2c1"}, {"compound_id": "LB-FFA229FBCFD2", "smiles": "O=C(/C=C/c1ccc(F)cc1)Nc1ccc2[nH]ccc2c1"}, {"compound_id": "LB-1DF7F0B17A4C", "smiles": "O=C(/C=C/c1cccc(F)c1F)Nc1ccc2[nH]ccc2c1"}, {"compound_id": "LB-22DF7C42229B", "smiles": "O=C(/C=C/c1ccc(F)cc1F)Nc1ccc2[nH]ccc2c1"}, {"compound_id": "LB-7BF2FF2BF189", "smiles": "O=C(/C=C/c1cc(F)ccc1F)Nc1ccc2[nH]ccc2c1"}, {"compound_id": "LB-BE5E8E95A6F7", "smiles": "O=C(/C=C/c1c(F)cccc1F)Nc1ccc2[nH]ccc2c1"}, {"compound_id": "LB-885A2FFEBDD5", "smiles": "O=C(/C=C/c1ccc(F)c(F)c1)Nc1ccc2[nH]ccc2c1"}, {"compound_id": "LB-9826D14FB941", "smiles": "O=C(/C=C/c1cc(F)cc(F)c1)Nc1ccc2[nH]ccc2c1"}, {"compound_id": "LB-B57DF334B6AB", "smiles": "O=C(/C=C/c1ccccc1C(F)(F)F)Nc1ccc2[nH]ccc2c1"}, {"compound_id": "LB-67EB4FD74EE4", "smiles": "Cc1cccc(/C=C/C(=O)Nc2ccc3[nH]cc(C(N)=O)c3c2)c1"}, {"compound_id": "LB-5E225D1C386A", "smiles": "NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3c(Cl)cccc3Cl)cc12"}, {"compound_id": "LB-3946BD6522FE", "smiles": "NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3cccc(F)c3)cc12"}, {"compound_id": "LB-15896711ECA4", "smiles": "NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3ccc(F)cc3)cc12"}, {"compound_id": "LB-CBAA8462C0DC", "smiles": "NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3cccc(F)c3F)cc12"}, {"compound_id": "LB-918496C179EE", "smiles": "NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3cc(F)ccc3F)cc12"}, {"compound_id": "LB-89275761C0C5", "smiles": "NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3ccc(F)c(F)c3)cc12"}, {"compound_id": "LB-4BCC205AC8D9", "smiles": "NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3cc(F)cc(F)c3)cc12"}, {"compound_id": "LB-B55785A1F09E", "smiles": "C/C(=N\\N=C1/CS(=O)(=O)N(C)c2ccccc21)c1ccc(Br)s1"}, {"compound_id": "LB-1777381AB957", "smiles": "O=c1oc2cc(O)ccc2cc1-c1cc(Br)cs1"}]}

data/pi3ka_card.json ADDED Viewed

	@@ -0,0 +1,43 @@

+{
+ "board": "PI3Ka",
+ "target": "CHEMBL4005",
+ "type": "IC50",
+ "cut": 2022,
+ "threshold": 7.0,
+ "n_train": 5387,
+ "n_test": 1078,
+ "positive_rate": 0.38404452690166974,
+ "noise_floor": {
+  "pairs": 3924,
+  "compounds": 588,
+  "median": 0.18891269152136836,
+  "mean": 0.4220174559281354,
+  "p75": 0.621365146523349,
+  "p90": 1.1789769472931688,
+  "sd_single": 0.3741289502909002
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.38404452690166974,
+   "mae": 1.061054019458522
+  },
+  "최근접 이웃": {
+   "auroc": 0.7185662941621558,
+   "prauc": 0.5414323296545469,
+   "mae": 1.103860596589306
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.7047501600605319,
+   "prauc": 0.6602098688244586,
+   "mae": 0.8713868648365752
+  }
+ },
+ "near_threshold": 182,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
+ "built": "2026-08-22"
+}

data/pi3ka_test.json ADDED Viewed

The diff for this file is too large to render. See raw diff

data/solubility_card.json ADDED Viewed

	@@ -0,0 +1,43 @@

+{
+ "board": "Solubility",
+ "target": "—",
+ "type": "logS (mol/L)",
+ "cut": 2022,
+ "threshold": -4.0,
+ "n_train": 16276,
+ "n_test": 4677,
+ "positive_rate": 0.4021808851828095,
+ "noise_floor": {
+  "pairs": 1169,
+  "compounds": 534,
+  "median": 0.13936580654454556,
+  "mean": 0.648758731723944,
+  "p75": 0.9101828425216203,
+  "p90": 2.0954711564233244,
+  "sd_single": 0.5751407196134256
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.4021808851828095,
+   "mae": 0.7529009561946888
+  },
+  "최근접 이웃": {
+   "auroc": 0.5605045257179886,
+   "prauc": 0.4367440577674308,
+   "mae": 1.0962830205723062
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.6932688073415427,
+   "prauc": 0.5892686303127047,
+   "mae": 0.711774820802794
+  }
+ },
+ "near_threshold": 2353,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P2",
+ "answer_grade_note": "원자료는 공개지만 어세이 선별과 몰농도 환산이 우리 판본을 만든다. 공개 DB 를 그대로 조회해서는 같은 값이 나오지 않는다",
+ "source": "ChEMBL_37 재큐레이션",
+ "built": "2026-08-22"
+}

data/solubility_test.json ADDED Viewed

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