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SeaWolf-AI commited on about 6 hours ago

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db137bd

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1 Parent(s): 153a479

boards: add proteases, nuclear receptors, epigenetics (8 boards)

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Files changed (17) hide show

categories.json +42 -1
data/ar_card.json +43 -0
data/ar_test.json +1 -0
data/bace1_card.json +43 -0
data/bace1_test.json +1 -0
data/brd4_card.json +43 -0
data/brd4_test.json +0 -0
data/eralpha_card.json +43 -0
data/eralpha_test.json +1 -0
data/factorxa_card.json +43 -0
data/factorxa_test.json +1 -0
data/hdac1_card.json +43 -0
data/hdac1_test.json +0 -0
data/nav17_card.json +43 -0
data/nav17_test.json +0 -0
data/thrombin_card.json +43 -0
data/thrombin_test.json +1 -0

categories.json CHANGED Viewed

@@ -77,10 +77,51 @@
    "boards": [
     "AChE",
     "MAOB",
-    "COX2"
    ],
    "desc_en": "How tightly a compound binds its intended target"
   },
   {
    "id": "K",
    "name": "키나아제·선택성",

    "boards": [
     "AChE",
     "MAOB",
+    "COX2",
+    "Nav17"
    ],
    "desc_en": "How tightly a compound binds its intended target"
   },
+  {
+   "id": "Z",
+   "name": "에피제네틱",
+   "en": "Epigenetics",
+   "icon": "📖",
+   "desc": "유전자를 바꾸지 않고 읽는 방식을 바꾼다",
+   "desc_en": "Changing how genes are read without changing the genes",
+   "planned": 5,
+   "boards": [
+    "BRD4",
+    "HDAC1"
+   ]
+  },
+  {
+   "id": "N",
+   "name": "핵수용체",
+   "en": "Nuclear receptors",
+   "icon": "🧿",
+   "desc": "호르몬 신호를 받아 유전자를 켜고 끈다 — 유방암·전립선암 표적",
+   "desc_en": "Hormone-driven transcription factors — breast and prostate cancer targets",
+   "planned": 5,
+   "boards": [
+    "ERalpha",
+    "AR"
+   ]
+  },
+  {
+   "id": "E2",
+   "name": "프로테아제",
+   "en": "Proteases",
+   "icon": "✂️",
+   "desc": "단백질을 자르는 효소 — 알츠하이머·항응고·항바이러스가 여기 걸린다",
+   "desc_en": "Protein-cleaving enzymes behind Alzheimer, anticoagulant and antiviral programmes",
+   "planned": 6,
+   "boards": [
+    "BACE1",
+    "Thrombin",
+    "FactorXa"
+   ]
+  },
   {
    "id": "K",
    "name": "키나아제·선택성",

data/ar_card.json ADDED Viewed

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

+{
+ "board": "AR",
+ "target": "CHEMBL1871",
+ "type": "IC50",
+ "cut": 2022,
+ "threshold": 6.5,
+ "n_train": 1906,
+ "n_test": 460,
+ "positive_rate": 0.45652173913043476,
+ "noise_floor": {
+  "pairs": 1924,
+  "compounds": 162,
+  "median": 0.34323568467147414,
+  "mean": 0.5438463878204574,
+  "p75": 0.8124792791635365,
+  "p90": 1.331847604133218,
+  "sd_single": 0.4821333225358665
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.45652173913043476,
+   "mae": 0.6720281075003873
+  },
+  "최근접 이웃": {
+   "auroc": 0.6377142857142856,
+   "prauc": 0.5491131459307166,
+   "mae": 0.6947063505396601
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.5898190476190477,
+   "prauc": 0.6019584709818473,
+   "mae": 0.622604668394136
+  }
+ },
+ "near_threshold": 194,
+ "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": "2026-08-23"
+}

data/ar_test.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"board": "AR", "n": 460, "source": "ChEMBL_37 (EMBL-EBI)", "source_url": "https://www.ebi.ac.uk/chembl/", "license": "CC BY-SA 3.0 Unported", "license_url": "https://creativecommons.org/licenses/by-sa/3.0/", "attribution": "Derived from ChEMBL (EMBL-EBI), licensed CC BY-SA 3.0. Redistribution must retain attribution and the same license.", "note": "구조만 포함한다. 라벨은 배포하지 않는다.", "compounds": [{"compound_id": "LB-6FC797954BAF", "smiles": "CN(C)S(=O)(=O)Nc1ccc(OCc2ccccc2)cc1"}, {"compound_id": "LB-FAB49DE94985", "smiles": "O=S(=O)(Cc1ccccc1)Nc1ccc(OCc2ccccc2)cc1"}, {"compound_id": "LB-089DE7902841", "smiles": "O=S(=O)(Nc1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1"}, {"compound_id": "LB-9F0FFBE90A7D", "smiles": "O=S(=O)(Nc1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1"}, {"compound_id": "LB-F1C832636C9E", "smiles": "O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(OCc2ccccc2)cc1"}, {"compound_id": "LB-D04194DEC7D7", "smiles": "O=S(=O)(Nc1ccc(OCc2ccccc2)cc1)c1ccccc1"}, {"compound_id": "LB-51EC769585E3", "smiles": "O=S(=O)(Nc1ccc(OCc2ccccc2)cc1)c1cc(Cl)ccc1Cl"}, {"compound_id": "LB-F92A56A003EB", "smiles": "CS(=O)(=O)Nc1ccc(OCc2ccccc2)cc1"}, {"compound_id": "LB-6649F41A94AB", "smiles": "O=S(=O)(Nc1ccc(OCc2ccccc2)cc1)c1ccc(Br)cc1"}, {"compound_id": "LB-D382C4A2920D", "smiles": "O=S(=O)(Nc1ccc(OCc2ccccc2)cc1)c1ccc(C(F)(F)F)cc1"}, {"compound_id": "LB-387F7AABB819", "smiles": "CCS(=O)(=O)Nc1ccc(OCc2ccccc2)cc1"}, {"compound_id": "LB-C95268EFFF20", "smiles": "Cc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1"}, {"compound_id": "LB-9A91DA0115C4", "smiles": "N#Cc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1"}, {"compound_id": "LB-484D0EDF6B3B", "smiles": "O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1"}, {"compound_id": "LB-D6E2B5705C36", "smiles": "CCCCS(=O)(=O)Nc1ccc(OCc2ccccc2)cc1"}, {"compound_id": "LB-9961633B76B2", "smiles": "N#Cc1ccc(-n2ccc(CNC(=O)c3ccc(F)cc3)n2)cc1C(F)(F)F"}, {"compound_id": "LB-57C1778AF72C", "smiles": "N#Cc1ccc(-n2ccc(CNC(=O)c3ccc(Cl)cc3)n2)cc1C(F)(F)F"}, {"compound_id": "LB-5364E41800D4", "smiles": "N#Cc1ccc(C(=O)NCc2ccn(-c3ccc(C#N)c(C(F)(F)F)c3)n2)cc1"}, {"compound_id": "LB-415D9DB8F451", "smiles": "N#Cc1ccc(-n2ccc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1C(F)(F)F"}, {"compound_id": "LB-0D5F5FB3E8BD", "smiles": "N#Cc1ccc(-n2ccc(CNC(=O)c3ccc(F)cn3)n2)cc1C(F)(F)F"}, {"compound_id": "LB-B4AC25CF3EF1", "smiles": "N#Cc1ccc(-n2ccc(CNC(=O)c3ccc(F)nc3)n2)cc1C(F)(F)F"}, {"compound_id": "LB-EC6652500967", "smiles": "Cc1cn(-c2ccc(C#N)c(C(F)(F)F)c2)nc1CNC(=O)c1ccc(F)cc1"}, {"compound_id": "LB-1D8FB3FB7F4A", "smiles": "Cc1cn(-c2ccc(C#N)c(C(F)(F)F)c2)nc1CNC(=O)c1ccc(C#N)cc1"}, {"compound_id": "LB-64C995965C80", "smiles": "Cc1cn(-c2ccc(C#N)c(C(F)(F)F)c2)nc1CNC(=O)c1ccc([N+](=O)[O-])cc1"}, {"compound_id": "LB-FF5BCF5141BD", "smiles": "N#Cc1ccc(-n2cc(C(F)(F)F)c(CNC(=O)c3ccc(F)cc3)n2)cc1C(F)(F)F"}, {"compound_id": "LB-26A135508486", "smiles": "N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)cc3)n2)cc1C(F)(F)F"}, {"compound_id": "LB-D49EBFD627F5", "smiles": "N#Cc1ccc(NC(=O)Cc2ccn(-c3ccc(C#N)c(C(F)(F)F)c3)n2)cc1"}, {"compound_id": "LB-753ACF91F8B5", "smiles": "N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1C(F)(F)F"}, {"compound_id": "LB-8224D5703016", "smiles": "N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)cn3)n2)cc1C(F)(F)F"}, {"compound_id": "LB-7AA33ADE106F", "smiles": "N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)nc3)n2)cc1C(F)(F)F"}, {"compound_id": "LB-FB134FA1A25E", "smiles": "N#Cc1cc(NC(=O)Cc2ccn(-c3ccc(C#N)c(C(F)(F)F)c3)n2)ccc1F"}, {"compound_id": "LB-0BF211D1DBE7", "smiles": "N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)c(F)c3)n2)cc1C(F)(F)F"}, {"compound_id": "LB-79FF70714650", "smiles": "Cc1ccc(NC(=O)Cc2ccn(-c3ccc(C#N)c(C(F)(F)F)c3)n2)cc1"}, {"compound_id": "LB-908BC318C035", "smiles": "COc1ccc(NC(=O)Cc2ccn(-c3ccc(C#N)c(C(F)(F)F)c3)n2)cc1"}, {"compound_id": "LB-6339A7391915", "smiles": "N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)nc3)n2)cc1Cl"}, {"compound_id": "LB-A3B942CEE952", "smiles": "O=C(Cc1ccn(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1)Nc1ccc(F)cc1"}, {"compound_id": "LB-B16B2E778141", "smiles": "O=C(Cc1ccn(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1)Nc1ccc(F)cn1"}, {"compound_id": "LB-E79E16C76B56", "smiles": "O=C(Cc1ccn(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1)Nc1ccc(F)nc1"}, {"compound_id": "LB-2A27041D1110", "smiles": "N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)cc3)n2)cc1Cl"}, {"compound_id": "LB-72EA2066928F", "smiles": "N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)cn3)n2)cc1Cl"}, {"compound_id": "LB-AFA3E04EC237", "smiles": "CC(O)c1cc(C(=O)N[C@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1"}, {"compound_id": "LB-E6882F603178", "smiles": "C[C@]12CC[C@H](NC(=O)c3ccncc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12"}, {"compound_id": "LB-C593CC2BB0EF", "smiles": "C[C@]12CC[C@H](NC(=O)c3ccnnc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12"}, {"compound_id": "LB-53072B92B43A", "smiles": "COc1cncc(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(=O)c6ccnnc6)CC[C@]5(C)[C@H]4CC[C@]23C)c1"}, {"compound_id": "LB-E5B105792F28", "smiles": "Cc1cncc(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(=O)c6ccnnc6)CC[C@]5(C)[C@H]4CC[C@]23C)c1"}, {"compound_id": "LB-3F702D252F31", "smiles": "Cc1cn(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(=O)c6cccnc6)CC[C@]5(C)[C@H]4CC[C@]23C)cn1"}, {"compound_id": "LB-A2FFCE6B2A43", "smiles": "C[C@]12CC[C@H](NC(=O)c3ccncc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=CC[C@@H]12"}, {"compound_id": "LB-5B26E51778C6", "smiles": "C[C@]12CC[C@H](NC(=O)c3ccnnc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnn3)=CC[C@@H]12"}, {"compound_id": "LB-6268AFB79607", "smiles": "Cc1cn(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(=O)c6ccnnc6)CC[C@]5(C)[C@H]4CC[C@]23C)cn1"}, {"compound_id": "LB-410B617CB1CB", "smiles": "C[C@]12CC[C@H](NC(=O)c3ccnnc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=CC[C@@H]12"}, {"compound_id": "LB-E1660C2AEAD9", "smiles": "Cc1cn(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(=O)c6ccncc6)CC[C@]5(C)[C@H]4CC[C@]23C)cn1"}, {"compound_id": "LB-75C46177793E", "smiles": "C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12"}, {"compound_id": "LB-5FC4974957F9", "smiles": "C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O"}, {"compound_id": "LB-417DF6C74A61", "smiles": "CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)C(C(=O)Nc5ccccc5C(F)(F)F)CC[C@H]4[C@@H]3CC[C@@H]12"}, {"compound_id": "LB-2EFC32FF21D7", "smiles": "COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13"}, {"compound_id": "LB-562BF811D632", "smiles": "CC(c1ccccc1)N(C)c1ccc(C#N)c(C(F)(F)F)n1"}, {"compound_id": "LB-E68D3CD670BA", "smiles": "CN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cncnc5)C[C@H]4[C@@H]3CC[C@@H]12"}, {"compound_id": "LB-7282CDD62CD4", "smiles": "C[C@](O)(CCOc1ccc(F)cc1)C(=O)N1CCc2c(C#N)cccc21"}, {"compound_id": "LB-46B19CDA7707", "smiles": "N#CCC(O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F"}, {"compound_id": "LB-ED27BCF10B71", "smiles": "CC(O)(COC(=O)c1ccccc1C(F)(F)F)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1"}, {"compound_id": "LB-5E6C465A4F4B", "smiles": "CC(O)(C[S+]([O-])c1ccc(Cl)c(Cl)c1)c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1"}, {"compound_id": "LB-A4590F7A9C82", "smiles": "N#Cc1ccc(N2C(=O)N[C@@](CO)(c3ccccc3)C2=O)cc1C(F)(F)F"}, {"compound_id": "LB-1F5C704D62B0", "smiles": "C[C@@]1(c2ccc(O)cc2)NC(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O"}, {"compound_id": 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"CC(C)(C)OC(=O)N1CCN(Cc2nsc(NC(=O)C3=Cc4cc(Cl)ccc4OC=C3)n2)CC1"}, {"compound_id": "LB-226F983E823C", "smiles": "CC(O)(CNC(=O)/C=C/c1ccnc2ccccc12)c1ccsc1"}, {"compound_id": "LB-17668A1B36F5", "smiles": "O=C(NCc1cccc2ccccc12)NCC(O)(c1cccs1)c1cccs1"}, {"compound_id": "LB-5C4D447B8E76", "smiles": "COc1ccc(C(C)(C)c2cc(Cl)c(OCC3CCN(C(=O)CCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c(C#N)c2)cc1"}]}

data/bace1_card.json ADDED Viewed

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

+{
+ "board": "BACE1",
+ "target": "CHEMBL4822",
+ "type": "IC50",
+ "cut": 2022,
+ "threshold": 7.0,
+ "n_train": 7993,
+ "n_test": 278,
+ "positive_rate": 0.39928057553956836,
+ "noise_floor": {
+  "pairs": 3170,
+  "compounds": 1689,
+  "median": 0.0,
+  "mean": 0.23903933312249104,
+  "p75": 0.19010562085580318,
+  "p90": 0.7051303130408373,
+  "sd_single": 0.2119143024135559
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.39928057553956836,
+   "mae": 1.369326880055476
+  },
+  "최근접 이웃": {
+   "auroc": 0.7420834007660355,
+   "prauc": 0.5956653942265453,
+   "mae": 1.0779046140060264
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.9232885580190969,
+   "prauc": 0.8798898313498296,
+   "mae": 0.9674177988332499
+  }
+ },
+ "near_threshold": 15,
+ "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": "2026-08-23"
+}

data/bace1_test.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"board": "BACE1", "n": 278, "source": "ChEMBL_37 (EMBL-EBI)", "source_url": "https://www.ebi.ac.uk/chembl/", "license": "CC BY-SA 3.0 Unported", "license_url": "https://creativecommons.org/licenses/by-sa/3.0/", "attribution": "Derived from ChEMBL (EMBL-EBI), licensed CC BY-SA 3.0. Redistribution must retain attribution and the same license.", "note": "구조만 포함한다. 라벨은 배포하지 않는다.", "compounds": [{"compound_id": "LB-E4D604A89CDB", "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2cc(C#N)nc2C(N)=N1"}, {"compound_id": "LB-89A8A53C81A5", "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)Cn2c(C#N)cnc2C(N)=N1"}, {"compound_id": "LB-7D60639A2196", "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)Cn2c(C#N)cnc2C(N)=N1"}, {"compound_id": "LB-0CE44B6C74CC", "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)Cn4c(C#N)cnc4C(N)=N3)c2)cn1"}, {"compound_id": "LB-225A64E39216", "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1"}, {"compound_id": "LB-B19DBA18D9A3", "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1"}, {"compound_id": "LB-90D85F782DE8", "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1"}, {"compound_id": "LB-63AB09542079", "smiles": "Cc1nc(C(=O)Nc2ccc(F)c([C@]3(C)Cn4nc(C#N)cc4C(N)=N3)c2)co1"}, {"compound_id": 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"smiles": "COc1cc2oc(C(=O)Nc3cccc(CN(C)Cc4ccccc4)c3)cc(=O)c2cc1OC"}, {"compound_id": "LB-7F8E8091EC9C", "smiles": "O=C(OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1"}, {"compound_id": "LB-FE83A578696D", "smiles": "O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1ccc2nc3n(c(=O)c2c1)CCC3"}, {"compound_id": "LB-1FE489746E22", "smiles": "Cc1cc2nc(-c3cnc(N)s3)c(-c3cnc(N)s3)nc2cc1C"}, {"compound_id": "LB-A106A39FF433", "smiles": "CC1(C)C(=N)N[C@](C)(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS1(=O)=O"}, {"compound_id": "LB-2C70CF700DAE", "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@@](C)(CF)C(=N)N3)c2)cn1"}, {"compound_id": "LB-D9AAAC2ACE5F", "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@](C)(CF)C(=N)N3)c2)cn1"}, {"compound_id": "LB-42D7740A7A07", "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N3)c2)cn1"}, {"compound_id": "LB-EBAE45B6B739", "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@](C)(C(F)F)C(=N)N3)c2)cn1"}, {"compound_id": "LB-B2B590E480BA", "smiles": "C[C@]1(CF)C(=N)N[C@](C)(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS1(=O)=O"}, {"compound_id": "LB-A9C13CBEFD40", "smiles": "C[C@@]1(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)[C@](C)(CF)C(=N)N1"}, {"compound_id": "LB-52A9D2AB2275", "smiles": "C[C@@]1(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N1"}, {"compound_id": "LB-6A8869F17D5D", "smiles": "C[C@@]1(C(F)F)C(=N)N[C@](C)(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS1(=O)=O"}, {"compound_id": "LB-6946509BA4C5", "smiles": "Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@@](C)(CF)C(=N)N2)n1"}, {"compound_id": "LB-03834FC96E5F", "smiles": "Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@](C)(CF)C(=N)N2)n1"}, {"compound_id": "LB-2FE1511D7848", "smiles": "Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N2)n1"}, {"compound_id": "LB-00317C48F31D", "smiles": "Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@](C)(C(F)F)C(=N)N2)n1"}, {"compound_id": "LB-B1D55DEE0AB0", "smiles": "C[C@@]1(c2cc(-c3ccc(Cl)cn3)ccc2F)CCC2(CC2)C(N)=N1"}, {"compound_id": "LB-020E12A3CAAC", "smiles": "C[C@@]1(c2cc(-c3ccc(Cl)cn3)ccc2F)C[C@@H]2C[C@@H]2C(N)=N1"}, {"compound_id": "LB-09D5693AF70E", "smiles": "CC1CC[C@@](CF)(c2cc(-c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N"}, {"compound_id": "LB-FEC6A1B11F55", "smiles": "COc1cnc(-c2ccc(F)c([C@]3(C)CC[C@@](C)(C#N)C(N)=N3)c2)cn1"}, {"compound_id": "LB-63D7169279D3", "smiles": "COc1cnc(-c2ccc(F)c([C@]3(CF)CC[C@@](C)(C#N)C(N)=N3)c2)cn1"}, {"compound_id": "LB-D6D154B0E341", "smiles": "COc1cnc(-c2ccc(F)c([C@]3(CF)CC[C@](C)(C#N)C(N)=N3)c2)cn1"}, {"compound_id": "LB-EBC49871027B", "smiles": "COc1cnc(-c2ccc(F)c([C@]3(C(F)F)CC[C@@](C)(C#N)C(N)=N3)c2)cn1"}, {"compound_id": "LB-1E68F9C36C30", "smiles": "CN(C)C(=O)[C@]1(C)CC[C@@](CF)(c2cc(-c3ccc(F)cn3)ccc2F)N=C1N"}, {"compound_id": "LB-3EA682758042", "smiles": "CN(C)S(=O)(=O)[C@]1(C)CC[C@@](CF)(c2cc(-c3ccc(F)cn3)ccc2F)N=C1N"}, {"compound_id": "LB-976F8A6D86A7", "smiles": "COc1cnc(-c2ccc(F)c([C@]3(C)CC[C@@](C)(S(C)(=O)=O)C(N)=N3)c2)cn1"}, {"compound_id": "LB-678FD4F63753", "smiles": "C[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2nc(-c3cnc(OCF)cn3)ccc2F)N=C1N"}, {"compound_id": "LB-97DF56E5FAA0", "smiles": "C[C@@]1(c2cc(-c3cc4c(cn3)OC(F)(F)O4)ccc2F)CC[C@@](C)(S(=O)(=O)C(F)(F)F)C(N)=N1"}, {"compound_id": "LB-63B21743A01F", "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CC[C@@](CF)(S(C)(=O)=O)C(N)=N1"}, {"compound_id": "LB-552A8FDEFAA5", "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)[C@](C)(S(C)(=O)=O)C[C@@H]3F)c2)cn1"}, {"compound_id": "LB-639CA23BA275", "smiles": "C[C@@]1(c2nc(-c3ccc(F)cn3)cs2)CC[C@@](C)(S(C)(=O)=O)C(N)=N1"}, {"compound_id": "LB-B99F5790A91D", "smiles": "C[C@@]1(c2cc(-c3cnc(OCF)cn3)ccc2F)CCC(F)(F)C(N)=N1"}, {"compound_id": "LB-1E2C11E74B78", "smiles": "NC1=N[C@](CF)(c2cc(-c3cnc(OCF)cn3)ccc2F)CCC1(F)F"}, {"compound_id": 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"Cc1cccc(-c2cccc(NC(=O)[C@@H]3C[C@@H](OCc4cccc(-c5ccccc5)c4)CN3C(=N)N)c2)c1"}, {"compound_id": "LB-32F1D8A449DD", "smiles": "Cc1ccc(-c2cccc(NC(=O)[C@@H]3C[C@@H](OCc4cccc(-c5ccccc5)c4)CN3C(=N)N)c2)cc1"}, {"compound_id": "LB-4E4462593605", "smiles": "CC(C)c1ccc(-c2cccc(NC(=O)[C@@H]3C[C@@H](OCc4cccc(-c5ccccc5)c4)CN3C(=N)N)c2)cc1"}, {"compound_id": "LB-5333E854F843", "smiles": "COc1ccc(-c2cccc(NC(=O)[C@@H]3C[C@@H](OCc4cccc(-c5ccccc5)c4)CN3C(=N)N)c2)cc1"}, {"compound_id": "LB-FD40BB7E5454", "smiles": "N=C(N)N1C[C@H](OCc2cccc(-c3ccccc3)c2)C[C@H]1C(=O)Nc1cccc(-c2ccc(F)cc2)c1"}, {"compound_id": "LB-92C7EA92B7C9", "smiles": "N#Cc1ccc(-c2cccc(NC(=O)[C@@H]3C[C@@H](OCc4cccc(-c5ccccc5)c4)CN3C(=N)N)c2)cc1"}, {"compound_id": "LB-450EEF51C001", "smiles": "N=C(N)N1C[C@H](OCc2cccc(-c3ccccc3)c2)C[C@H]1C(=O)Nc1cccc(-c2ccc(C(F)(F)F)cc2)c1"}, {"compound_id": "LB-E101B00A0DC8", "smiles": "Cc1ccc(-c2cccc(NC(=O)[C@@H]3C[C@@H](OCc4cccc(-c5ccccc5)c4)CN3C(=N)N)c2)c(C)c1"}, {"compound_id": "LB-A0263F3EF43D", "smiles": "Cc1ccc(-c2cccc(NC(=O)[C@@H]3C[C@@H](OCc4cccc(-c5cccc(C)c5)c4)CN3C(=N)N)c2)cc1"}, {"compound_id": "LB-02411558216C", "smiles": "Nc1ccccc1C(=O)/C=C/c1cccc(Cl)c1Cl"}, {"compound_id": "LB-EA8E26FE4DC9", "smiles": "Nc1ccccc1C(=O)/C=C/c1cnc2ccccc2c1"}, {"compound_id": "LB-09995CA3C8D6", "smiles": "Nc1ccccc1C(=O)/C=C/c1ccc(Cl)nc1"}, {"compound_id": "LB-B63CDFEBE7B3", "smiles": "COc1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1OC"}, {"compound_id": "LB-020CBA075C0D", "smiles": "COc1ccccc1NC(=O)C1CCN(Cc2ccccc2)CC1"}, {"compound_id": "LB-57FC6BF1879B", "smiles": "COc1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1"}, {"compound_id": "LB-09CDB3E14741", "smiles": "c1ccc2oc(CNCCCCCCCNc3c4c(cc5ccccc35)CCCC4)cc2c1"}, {"compound_id": "LB-2D03B4CA16FB", "smiles": "COc1ccc2c(c1)C/C(=C/c1ccccc1-c1ccc3ccccc3c1)C2=O"}, {"compound_id": "LB-CDE033A6DCCE", "smiles": "CN(Cc1ccccc1)Cc1ccc(/C=C2/Cc3ccc(OCCCCCN4CCN(C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)cc3C2=O)cc1"}, {"compound_id": "LB-9DAC64E5600D", "smiles": "COc1ccc2c(c1)C/C(=C/c1ccccc1-c1ccccc1)C2=O"}, {"compound_id": "LB-B6760106F70A", "smiles": "COc1ccc(-c2ccccc2/C=C2/Cc3cc(OC)ccc3C2=O)cc1"}, {"compound_id": "LB-79E651F82BA5", "smiles": "COc1ccc2c(c1)C/C(=C/c1ccccc1-c1ccc3nc(N)ccc3c1)C2=O"}, {"compound_id": "LB-9AD2E98576F0", "smiles": "O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)nc1"}, {"compound_id": "LB-AD04C8468C57", "smiles": "COc1ccc(/C=N/NC(=O)c2ccc(Cl)nc2)cc1OC"}, {"compound_id": "LB-C479784E5558", "smiles": "CCOc1cc(/C=N/NC(=O)c2ccc(Cl)nc2)ccc1O"}, {"compound_id": "LB-B16A93492F6D", "smiles": "COC(=O)c1ccc(/C=N/NC(=O)c2ccc(Cl)nc2)cc1"}, {"compound_id": "LB-01EFDACC8AFB", "smiles": "COc1cc(/C=N/NC(=O)c2ccc(Cl)nc2)ccc1O"}, {"compound_id": "LB-90903BF39F6D", "smiles": "Clc1ccc(-c2nnc(CNC3CCN(Cc4ccccc4)CC3)o2)c(Cl)c1"}, {"compound_id": "LB-3B3A90F7B59A", "smiles": "Nc1c2c(nc3c1C(c1cccc([N+](=O)[O-])c1)C1=C(O3)C(=O)c3ccccc3C1=O)CCCC2"}, {"compound_id": "LB-8F6F21DA12E5", "smiles": "COC(=O)c1cc(C)cc2sc3cccc(OC)c3c12"}]}

data/brd4_card.json ADDED Viewed

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

+{
+ "board": "BRD4",
+ "target": "CHEMBL1163125",
+ "type": "IC50",
+ "cut": 2022,
+ "threshold": 6.5,
+ "n_train": 5595,
+ "n_test": 2402,
+ "positive_rate": 0.3859283930058285,
+ "noise_floor": {
+  "pairs": 8948,
+  "compounds": 627,
+  "median": 0.2814396191743418,
+  "mean": 0.44751677771143744,
+  "p75": 0.615224460689137,
+  "p90": 1.0280217133101441,
+  "sd_single": 0.3967347320136857
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.3859283930058285,
+   "mae": 1.0784183108137753
+  },
+  "최근접 이웃": {
+   "auroc": 0.6795341268535279,
+   "prauc": 0.5062603292552335,
+   "mae": 1.0292439819281891
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.8614308960927359,
+   "prauc": 0.7769106527745347,
+   "mae": 0.8549645558861177
+  }
+ },
+ "near_threshold": 694,
+ "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": "2026-08-23"
+}

data/brd4_test.json ADDED Viewed

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

data/eralpha_card.json ADDED Viewed

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

+{
+ "board": "ERalpha",
+ "target": "CHEMBL206",
+ "type": "IC50",
+ "cut": 2022,
+ "threshold": 7.0,
+ "n_train": 2921,
+ "n_test": 182,
+ "positive_rate": 0.6428571428571429,
+ "noise_floor": {
+  "pairs": 4565,
+  "compounds": 413,
+  "median": 0.4698220159781634,
+  "mean": 0.6653989005259684,
+  "p75": 0.9186950603225199,
+  "p90": 1.4929155219028942,
+  "sd_single": 0.5898926423102557
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.6428571428571429,
+   "mae": 1.4143519089616516
+  },
+  "최근접 이웃": {
+   "auroc": 0.6658119658119659,
+   "prauc": 0.7326719576719576,
+   "mae": 1.462970608438478
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.8053911900065746,
+   "prauc": 0.8817690877340494,
+   "mae": 1.1589064654100611
+  }
+ },
+ "near_threshold": 37,
+ "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": "2026-08-23"
+}

data/eralpha_test.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"board": "ERalpha", "n": 182, "source": "ChEMBL_37 (EMBL-EBI)", "source_url": "https://www.ebi.ac.uk/chembl/", "license": "CC BY-SA 3.0 Unported", "license_url": "https://creativecommons.org/licenses/by-sa/3.0/", "attribution": "Derived from ChEMBL (EMBL-EBI), licensed CC BY-SA 3.0. Redistribution must retain attribution and the same license.", "note": "구조만 포함한다. 라벨은 배포하지 않는다.", "compounds": [{"compound_id": "LB-85DC1C3889C7", "smiles": "COc1cc(-c2cc(=O)c3cc(O)ccc3o2)ccc1O"}, {"compound_id": "LB-B11621E258B4", "smiles": "Oc1ccc([C@H]2COc3cc(O)ccc3C2)cc1"}, {"compound_id": "LB-79A178DAF645", "smiles": "CNCCOc1ccc(N2Nc3cc(O)ccc3-c3c2c2ccc(O)cc2oc3=O)cc1"}, {"compound_id": "LB-4EB92CA2F78F", "smiles": "CNCCOc1ccc(N2Nc3c(c(=O)oc4cc(O)ccc34)-c3ccc(O)cc32)cc1"}, {"compound_id": "LB-B2F32FA62EA8", "smiles": "Cc1cc(N2Nc3cc(O)ccc3-c3c2c2ccc(O)cc2oc3=O)ccc1OCCN1CCC=C(C(=O)O)C1"}, {"compound_id": "LB-6BF1D680572C", "smiles": "Cc1cc(N2Nc3c(c(=O)oc4cc(O)ccc34)-c3ccc(O)cc32)ccc1OCCN1CCC=C(C(=O)O)C1"}, {"compound_id": "LB-4C8DB4A531D7", "smiles": "O=C(COCN1CCCCC1)CN1Nc2cc(O)ccc2-c2c1c1ccc(O)cc1oc2=O"}, {"compound_id": "LB-96CAAEB91567", "smiles": "O=C(COCN1CCCCC1)CN1Nc2c(c(=O)oc3cc(O)ccc23)-c2ccc(O)cc21"}, {"compound_id": "LB-073C6F1E396A", "smiles": "Cc1cc(C(=O)CNc2c(-c3ccc(O)cc3)c(=O)oc3cc(O)ccc23)ccc1OCCN1CCC=C(C(=O)O)C1"}, {"compound_id": "LB-CE6BE3A905A0", "smiles": "Nc1ccc(-c2c(C(=O)c3ccc(OCCN4CC(C(=O)O)=CCC4=O)cc3)c3ccc(O)cc3[nH]c2=O)cc1"}, {"compound_id": "LB-8D532E655937", "smiles": "Nc1ccc(-c2c(C(=O)c3ccc(OCCN4CC(C(=O)O)=CCC4=O)cc3)c3ccc(O)cc3oc2=O)cc1"}, {"compound_id": "LB-453B3D1E9AA9", "smiles": "Nc1ccc(-c2c(C(=O)c3ccc(OCCNS(=O)(=O)O)cc3)c3ccc(O)cc3oc2=O)cc1"}, {"compound_id": "LB-29382577AC73", "smiles": "O=C(c1ccc(OCCN2C=Cc3ccccc3C2)cc1)c1c(-c2ccc(O)cc2)oc(=O)c2cc(O)ccc12"}, {"compound_id": "LB-390C0F4189CB", "smiles": "O=C(c1ccc(OCCN2C(=O)CCC2=O)cc1)c1c(-c2ccc(O)cc2)oc(=O)c2cc(O)ccc12"}, {"compound_id": "LB-85FB29BEA166", "smiles": "Cc1cc(C(=O)C2=C(c3ccc(O)cc3)COc3cc(O)ccc32)ccc1OCCN1C=Cc2cccnc2C1"}, {"compound_id": "LB-A7DF535D0381", "smiles": "Cc1cc(C(=O)C2=C(c3ccc(O)cc3)COc3cc(O)ccc32)ccc1OCCN1Cc2cccnc2C1"}, {"compound_id": "LB-D51F1A80304C", "smiles": "CC(CN1CCCC2CCCNC21)OCC(=O)N1Nc2cc(O)ccc2C2COc3cc(O)ccc3C21"}, {"compound_id": "LB-B9EB40592CDC", "smiles": "CC(CN1CCCC2CCCNC21)OCC(=O)N1NC2c3ccc(O)cc3OCC2c2ccc(O)cc21"}, {"compound_id": "LB-0C90EC50DFE1", "smiles": "CN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C2=C1c1ccccc1C2=O"}, {"compound_id": "LB-6240AF4F1AEC", "smiles": "CN1C(=O)NC(c2ccc(O)cc2)C2=C1c1ccccc1C2=O"}, {"compound_id": "LB-0616563AFADA", "smiles": "CN(C)CCN1C(=O)N(C)C2=C(C(=O)c3ccccc32)C1c1ccc(C(F)(F)F)cc1"}, {"compound_id": "LB-364D21D57995", "smiles": "CN1C(=O)N(CCN2CCNCC2)C(c2ccc(C(F)(F)F)cc2)C2=C1c1ccccc1C2=O"}, {"compound_id": "LB-CE43059F4AC3", "smiles": "CN1CCN(CCN2C(=O)N(C)C3=C(C(=O)c4ccccc43)C2c2ccc(C(F)(F)F)cc2)CC1"}, {"compound_id": "LB-6C441A6053D9", "smiles": "CN1C(=O)N(N(C)CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)C(c2ccc(C(F)(F)F)cc2)C2=C1c1ccccc1C2=O"}, {"compound_id": "LB-B65849AED083", "smiles": "CN1C(=O)N(CCN(CCO)CCO)C(c2ccc(C(F)(F)F)cc2)C2=C1c1ccccc1C2=O"}, {"compound_id": "LB-64F402171983", "smiles": 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{"compound_id": "LB-C6EA8C4A33A2", "smiles": "COc1cc(F)ccc1[C@H]1CSc2cc(O)ccc2[C@H]1c1ccc(NC2CN(CCCF)C2)cc1"}, {"compound_id": "LB-A4F04C26959F", "smiles": "COc1cc(F)ccc1[C@H]1CS(=O)(=O)c2cc(O)ccc2[C@H]1c1ccc(OCCN2CC(CF)C2)cc1"}, {"compound_id": "LB-FB4873887A19", "smiles": "O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1"}, {"compound_id": "LB-5E1F147DECA5", "smiles": "CN1CCN(c2ccc(-c3cc(=O)c4ccccc4o3)cc2)CC1"}, {"compound_id": "LB-388CC2C68D50", "smiles": "CC1=C(c2cc(F)cc(F)c2)[C@@H](c2ccc(/C=C/CN3CC(CF)C3)cc2)Oc2cc(O)ccc21"}, {"compound_id": "LB-662F264EC22C", "smiles": "Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1"}, {"compound_id": "LB-54B546FA7628", "smiles": "O=C(c1ccc(Cl)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12"}, {"compound_id": "LB-45DDF8C83E1C", "smiles": "O=C(c1cccc(Br)c1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12"}, {"compound_id": "LB-1BE9FF3E33C7", "smiles": "O=C(c1ccc(Cl)cc1)c1c(-c2ccc(O)cc2)sc2ccccc12"}, {"compound_id": "LB-EAE26C709F22", "smiles": "O=C(c1ccc(Cl)cc1)c1c(-c2ccccc2)sc2cc(O)ccc12"}, {"compound_id": "LB-7BAC0307BAED", "smiles": "O=C(c1cccc(Br)c1)c1c(-c2ccc(O)cc2)sc2ccccc12"}, {"compound_id": "LB-B5A28E633F17", "smiles": "O=C(c1cccc(Br)c1)c1c(-c2ccccc2)sc2cc(O)ccc12"}, {"compound_id": "LB-8876885B1CC5", "smiles": "NCCCNCCS"}, {"compound_id": "LB-06A8A6CF3EAC", "smiles": "CN(C)CCSSCCN(C)C(=O)C(C)(C)Oc1ccc(Cl)cc1"}, {"compound_id": "LB-88D135A51B52", "smiles": "CN(C)CCSSCCNC(=O)C1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1"}, {"compound_id": "LB-A34A4B4D0DF2", "smiles": "CN(C)CCSSCCNC(=O)C1CCCN(C(=O)c2cc(Cl)c(O)c(Cl)c2)C1"}, {"compound_id": "LB-4BA8CF902963", "smiles": "COc1ccc2cc([C@H](C)C(=O)N3CCC(C(=O)NCCSSCCN(C)C)CC3)ccc2c1"}, {"compound_id": "LB-2C8DAD407E94", "smiles": "CN(C)CCSSCCNC(=O)C1CCCN(C(=O)c2ccc(Oc3ccccc3)cc2)C1"}, {"compound_id": "LB-4214E3E6095D", "smiles": "CN(C)CCSSCCC(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1"}, {"compound_id": "LB-C5A4CD3547BC", "smiles": "CC1CC(Nc2ccc(Cl)cc2)(C(=O)N2CCC3(CCN(C(=O)CCl)CC3)CC2)CC(C)O1"}, {"compound_id": "LB-E81CCC65CADF", "smiles": "CN(C)CCSSCCN(C)C(=O)c1cccc(F)c1"}, {"compound_id": "LB-A734AF81377B", "smiles": "C=CC(=O)N1CCC2(CCN(Cc3ccccc3)C2)C1"}, {"compound_id": "LB-113473D29138", "smiles": "O=C(C1=C(O)C(=O)N(c2ccc(O)c(C(=O)O)c2)C1c1ccc([N+](=O)[O-])cc1)c1ccccc1"}, {"compound_id": "LB-CAFB0CA76C81", "smiles": "CC(C)CC(NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(=O)O"}, {"compound_id": "LB-51374BBA0332", "smiles": "O=C1c2[nH]nc(-c3ccc(Br)cc3)c2C(c2ccc([N+](=O)[O-])cc2)N1c1cccc(-c2nnn[nH]2)c1"}, {"compound_id": "LB-A73E79A07F9A", "smiles": "O=C(C1=C(O)C(=O)N(c2ccc(O)c(C(=O)O)c2)C1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1"}, {"compound_id": "LB-5F7788C3D750", "smiles": "O=C(COc1ccccc1P(=O)(O)O)NCCc1ccccc1"}, {"compound_id": "LB-D45B071DE4EE", "smiles": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(C(=O)O)cc1)c1ccc(F)cc1Cl"}, {"compound_id": "LB-E541D5F08150", "smiles": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2nnn[nH]2)cc1)c1ccc(F)cc1Cl"}, {"compound_id": "LB-1DBE60B0E9B7", "smiles": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2ccnn2C)cc1)c1ccc(F)cc1Cl"}, {"compound_id": "LB-469CEBAD1901", "smiles": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cn[nH]c2)cc1)c1ccc(F)cc1Cl"}, {"compound_id": "LB-7AE247D8733E", "smiles": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccc(F)cc1Cl"}, {"compound_id": "LB-D22D8E49164A", "smiles": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-n2cccn2)cc1)c1ccc(F)cc1Cl"}, {"compound_id": "LB-9AF0D169F850", "smiles": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cccc(-c2cnn(C)c2)c1)c1ccc(F)cc1Cl"}, {"compound_id": "LB-D26FFD15A6C1", "smiles": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2ccncc2)cc1)c1ccc(F)cc1Cl"}, {"compound_id": "LB-AE1B446CAD84", "smiles": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(N2CCOCC2)cc1)c1ccc(F)cc1Cl"}, {"compound_id": "LB-6DBC7ECD1EA6", "smiles": "O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@@H]2CCN(CCCF)C2)cc1"}, {"compound_id": "LB-FBCB15C36FBE", "smiles": "CC/C(=C(/c1ccc(-c2ccc(C(=O)O)cc2)cc1)c1ccc(-c2cn[nH]c2)cc1)c1ccc(F)cc1Cl"}, {"compound_id": "LB-CA37D0EDD091", "smiles": "CC/C(=C(/c1ccc(-c2ccc(C(=O)O)cc2)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccc(F)cc1Cl"}, {"compound_id": "LB-FC1D6A9C3CF7", "smiles": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccc(Cl)cc1Cl"}, {"compound_id": "LB-83CC5408B426", "smiles": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccc(F)cc1"}, {"compound_id": "LB-A854F1BA050A", "smiles": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccc(Cl)cc1"}, {"compound_id": "LB-CE7DEC7A6416", "smiles": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccccc1Cl"}, {"compound_id": "LB-256D3F961515", "smiles": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccccc1C"}, {"compound_id": "LB-DFC61B035F4A", "smiles": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccc(OC)cc1"}, {"compound_id": "LB-BE759EBEF5D3", "smiles": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccc(C)cc1"}, {"compound_id": "LB-E42683945A8A", "smiles": "C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1"}, {"compound_id": "LB-B7F28C1B8600", "smiles": "C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OC(=O)CCC)c1"}, {"compound_id": "LB-D82D2DF6861B", "smiles": "C=CCc1ccc(OC(=O)CCC)c(-c2ccc(O)c(CC=C)c2)c1"}, {"compound_id": "LB-8A5AEEC82885", "smiles": "C=CCc1ccc(O)c(-c2ccc(OC(=O)CCC)c(CC=C)c2)c1"}]}

data/factorxa_card.json ADDED Viewed

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

+{
+ "board": "FactorXa",
+ "target": "CHEMBL244",
+ "type": "Ki",
+ "cut": 2016,
+ "threshold": 7.5,
+ "n_train": 3516,
+ "n_test": 225,
+ "positive_rate": 0.2088888888888889,
+ "noise_floor": {
+  "pairs": 686,
+  "compounds": 311,
+  "median": 0.0,
+  "mean": 0.10025107433680304,
+  "p75": 0.006569548382449497,
+  "p90": 0.24303804868629442,
+  "sd_single": 0.08887506590142115
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.2088888888888889,
+   "mae": 1.335930965621419
+  },
+  "최근접 이웃": {
+   "auroc": 0.6674635429117857,
+   "prauc": 0.3035190813914218,
+   "mae": 1.2712348166111724
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.6844370069328234,
+   "prauc": 0.4102850290213321,
+   "mae": 1.094230640216658
+  }
+ },
+ "near_threshold": 13,
+ "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": "2026-08-23"
+}

data/factorxa_test.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"board": "FactorXa", "n": 225, "source": "ChEMBL_37 (EMBL-EBI)", "source_url": "https://www.ebi.ac.uk/chembl/", "license": "CC BY-SA 3.0 Unported", "license_url": "https://creativecommons.org/licenses/by-sa/3.0/", "attribution": "Derived from ChEMBL (EMBL-EBI), licensed CC BY-SA 3.0. Redistribution must retain attribution and the same license.", "note": "구조만 포함한다. 라벨은 배포하지 않는다.", "compounds": [{"compound_id": "LB-E8C5365CD468", "smiles": "O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1"}, {"compound_id": "LB-58B2DB5D72F9", "smiles": "COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1"}, {"compound_id": "LB-673658E3F8AB", "smiles": "CC1CN(c2cccc(C(=N)N)c2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1"}, {"compound_id": "LB-808B41CBE509", "smiles": "CC1CN(c2ccc(C(=N)N)cc2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1"}, {"compound_id": "LB-5954AAC3E8A7", "smiles": "CC1CN(Cc2cccc(C(=N)N)c2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1"}, {"compound_id": "LB-B4FA7EF22BA9", "smiles": "CC1CN(Cc2ccc(C(=N)N)cc2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1"}, {"compound_id": "LB-A6BA76FD2E6C", "smiles": "CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1"}, {"compound_id": "LB-8F7BB9CC3A60", "smiles": "CC1CN(CCC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1"}, {"compound_id": "LB-2CF3C26B31EA", "smiles": "N=C(N)c1cccc(N2CC(O)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1"}, {"compound_id": "LB-7AC1F590C383", "smiles": "N=C(N)c1cccc(N2CC(CO)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1"}, {"compound_id": "LB-CDC309F37613", "smiles": "COC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1"}, {"compound_id": "LB-CD61BFD4E97F", "smiles": "COCC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1"}, {"compound_id": "LB-64B9FDADB773", "smiles": "N=C(N)c1cccc(N2CC(OCc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1"}, {"compound_id": "LB-092B2A133A59", "smiles": "N=C(N)c1cccc(N2CC(COCc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1"}, {"compound_id": "LB-B943AE6A55D7", "smiles": "N=C(N)c1cccc(N2CC(CNC(=O)c3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1"}, {"compound_id": "LB-84602D4A2ACF", "smiles": "N=C(N)c1cccc(N2CC(NC(=O)Cc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1"}, {"compound_id": "LB-4B31E01E54D0", "smiles": "N=C(N)c1cccc(N2CC(CNC(=O)Cc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1"}, {"compound_id": "LB-599622CFC716", 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{"compound_id": "LB-4AED8ED9C522", "smiles": "CC(C)N1CCC(NC(=O)c2cn(Cc3cc(-c4ccc(Cl)s4)on3)cn2)CC1"}, {"compound_id": "LB-097F7C2777AC", "smiles": "C[C@@H]1CCC[C@H](C)N1CCCCCn1c(=O)c(-c2cc(C(=N)N)ccc2O)nc2ccccc21"}, {"compound_id": "LB-A8C44725FEC9", "smiles": "CNC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(OC)cc3OC)c2)CC1"}, {"compound_id": "LB-D7C088C6D0FC", "smiles": "COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC(C)C)CC3)c2)c(OC)c1"}, {"compound_id": "LB-ABAD402C8E84", "smiles": "COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC(C)(C)C)CC3)c2)c(OC)c1"}, {"compound_id": "LB-5AEF9BD0F1D1", "smiles": "COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCN(C(=O)NC4CCCCC4)CC3)c2)c(OC)c1"}, {"compound_id": "LB-D9E22EB1397F", "smiles": "COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCN(C(=O)NC(C)(C)C)CC3)c2)c(OC)c1"}, {"compound_id": "LB-20150B7E3A00", "smiles": 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"CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3cccc(CN)c3)c2)CC1"}, {"compound_id": "LB-3F3447677338", "smiles": "CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(CN)cc3)c2)CC1"}, {"compound_id": "LB-452DF0A0528C", "smiles": "CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3cccc(C(=N)N)c3)c2)CC1"}, {"compound_id": "LB-7E615288B903", "smiles": "CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(C(=N)N)cc3)c2)CC1"}, {"compound_id": "LB-A42359C77F0D", "smiles": "COCc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC(C)(C)C)CC3)c2)cc1"}, {"compound_id": "LB-0444C197D318", "smiles": "CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(COC(C)(C)C)cc3)c2)CC1"}, {"compound_id": "LB-F6AF7210D4FE", "smiles": "Cc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC(C)(C)C)CC3)c2)cc1"}, {"compound_id": "LB-44B4E132A3D8", "smiles": "CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3cc(F)c(CO)c(F)c3)c2)CC1"}, {"compound_id": "LB-36CF239FC235", "smiles": "CC(C)Oc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC(C)(C)C)CC3)c2)cc1"}, {"compound_id": "LB-1F45C02387E6", "smiles": "CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)CC1"}, {"compound_id": "LB-2C577FDE38EF", "smiles": "CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(N)nc3)c2)CC1"}, {"compound_id": "LB-6416B00C8EB1", "smiles": "COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1"}, {"compound_id": "LB-640EFACD0C46", "smiles": "CC(C)N1CCC(NS(=O)(=O)CCNC(=O)c2ccc(Cl)s2)CC1"}, {"compound_id": "LB-333BE7E4A134", "smiles": "O=C1[C@@H]2[C@H](C(=O)N1CCC[N+]1(CCO)CCCC1)[C@H](c1cc(-c3ccc(Cl)s3)on1)N1CCC[C@@H]21"}, {"compound_id": "LB-13E2B20C65B6", "smiles": "N=C(N)c1ccc(C[C@@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C(=O)NCCc2ccccc2)cc1"}, {"compound_id": "LB-30DA66B89D03", "smiles": "CC(c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N(C)C"}, {"compound_id": "LB-33022CB00261", "smiles": "C[C@H](c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N(C)C"}, {"compound_id": "LB-4C1F655BDAD2", "smiles": "C[C@@H](c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N(C)C"}, {"compound_id": "LB-E3A2BC2F965C", "smiles": "CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1"}, {"compound_id": "LB-6860987BA8A9", "smiles": "COc1cc2cc(C(=O)Oc3ccc4cc(C(=N)N)ccc4c3)c(=O)oc2cc1OC"}, {"compound_id": "LB-4168B2005C5A", "smiles": "O=C(Nc1ccc(N2CCOCC2=O)cc1O)OCc1ccccc1"}, {"compound_id": "LB-C700D57A8D72", "smiles": "O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCCCC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1"}, {"compound_id": "LB-BA45D69BA40B", "smiles": "O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCCNC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1"}, {"compound_id": "LB-D73E02648534", "smiles": "O=C(NC[C@@H]1OC(=O)N2c3ccc(-n4ccccc4=O)cc3OC[C@@H]12)c1ccc(Cl)s1"}, {"compound_id": "LB-F73BFDF63764", "smiles": "COC[C@H]1CCCN1c1ccc2c(c1)OC[C@H]1[C@H](CNC(=O)c3ccc(Cl)s3)OC(=O)N21"}, {"compound_id": "LB-758D3E3C4E26", "smiles": "O=C(NC[C@@H]1OC(=O)N2c3ccc(-n4cncn4)cc3OC[C@@H]12)c1ccc(Cl)s1"}, {"compound_id": "LB-DE5D308A0B50", "smiles": "COc1ccc(-n2nc(C#N)c3c2C(=O)N(C2CCN(N4CCCCC4=O)CC2)CC3)cc1"}, {"compound_id": "LB-E14909C2A8DD", "smiles": "COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2CCN(C4CCNC4=O)CC2)CC3)cc1"}, {"compound_id": "LB-9F4D50B426DF", "smiles": "NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCN(C1CCN(N3CCOCC3=O)CC1)C2=O"}, {"compound_id": "LB-16B96E01CAC4", "smiles": "COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2C4CN(N5CCCCC5=O)CC42)CC3)cc1"}, {"compound_id": "LB-931ED99B8F1D", "smiles": "COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2C4CN(N5CCOCC5=O)CC42)CC3)cc1"}, {"compound_id": "LB-31E604D792C3", "smiles": "COc1ccc(-n2nc(C(N)=O)cc2C(=O)NC2CCN(N3CCOCC3=O)CC2)cc1"}, {"compound_id": "LB-92E07CFCE164", "smiles": "COc1ccc(-n2nc(C(N)=O)cc2C(=O)N(C)C2CCN(N3CCOCC3=O)CC2)cc1"}, {"compound_id": "LB-934951985741", "smiles": "CCN(C(=O)c1cc(C(N)=O)nn1-c1ccc(OC)cc1)C1CCN(N2CCOCC2=O)CC1"}, {"compound_id": "LB-35F75B9EE0FB", "smiles": "COc1ccc(-n2nc(C(N)=O)cc2C(=O)N(C2CC2)C2CCN(N3CCOCC3=O)CC2)cc1"}, {"compound_id": "LB-D6C3F9F0E90C", "smiles": "COc1ccc(-n2nc(C(N)=O)cc2C(=O)NC2CCN(N3CCOCC3=O)C2)cc1"}, {"compound_id": "LB-BC35741BE25B", "smiles": "NC(=O)c1cc(C(=O)NC2CCN(N3CCOCC3=O)CC2)n(C2CCOCC2)n1"}, {"compound_id": "LB-4DFC8543433D", "smiles": "CS(=O)(=O)N1CCC(n2nc(C(N)=O)cc2C(=O)NC2CCN(N3CCOCC3=O)CC2)CC1"}, {"compound_id": "LB-311018F257A2", "smiles": "COC1CCC(n2nc(C(N)=O)cc2C(=O)NC2CCN(N3CCOCC3=O)CC2)CC1"}, {"compound_id": "LB-8075509FED59", "smiles": "N#Cc1cc(-n2nc(C(F)(F)F)c3c2C(=O)N(C2CCN(N4CCOCC4=O)CC2)CC3)ccc1F"}, {"compound_id": "LB-599D15F8E899", "smiles": "N#Cc1cccc(-n2nc(C(F)(F)F)c3c2C(=O)N(C2CCN(N4CCOCC4=O)CC2)CC3)c1"}, {"compound_id": "LB-E3433E130E28", "smiles": "N#Cc1cc(-n2nc(C(F)(F)F)c3c2C(=O)N(C2CCN(N4CCOCC4=O)CC2)CC3)ccc1OC(F)F"}, {"compound_id": "LB-BF471EEC211A", "smiles": "NC(=O)c1cc(-n2nc(C(F)(F)F)c3c2C(=O)N(C2CCN(N4CCOCC4=O)CC2)CC3)ccc1F"}, {"compound_id": "LB-7CA0E6417D6C", "smiles": "NC(=O)c1cc(-n2nc(C(F)(F)F)c3c2C(=O)N(C2CCN(N4CCOCC4=O)CC2)CC3)ccc1OC(F)F"}, {"compound_id": "LB-8A2995E8EAD6", "smiles": "COCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1"}, {"compound_id": "LB-1326EB60482B", "smiles": "CS(=O)(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1"}, {"compound_id": "LB-D1848C2589E0", "smiles": "Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCN(C)CC1"}]}

data/hdac1_card.json ADDED Viewed

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

+{
+ "board": "HDAC1",
+ "target": "CHEMBL325",
+ "type": "IC50",
+ "cut": 2022,
+ "threshold": 7.0,
+ "n_train": 6277,
+ "n_test": 1925,
+ "positive_rate": 0.37142857142857144,
+ "noise_floor": {
+  "pairs": 84905,
+  "compounds": 686,
+  "median": 0.44909253111941894,
+  "mean": 0.5676639015564761,
+  "p75": 0.7876074913780862,
+  "p90": 1.1579639784180351,
+  "sd_single": 0.5032481396777271
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.37142857142857144,
+   "mae": 0.8444632180046875
+  },
+  "최근접 이웃": {
+   "auroc": 0.5861093452002544,
+   "prauc": 0.42241974241974245,
+   "mae": 1.0669947228622376
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.736935791481246,
+   "prauc": 0.5811813571298798,
+   "mae": 0.7944643549363846
+  }
+ },
+ "near_threshold": 678,
+ "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": "2026-08-23"
+}

data/hdac1_test.json ADDED Viewed

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data/nav17_card.json ADDED Viewed

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

+{
+ "board": "Nav17",
+ "target": "CHEMBL4805",
+ "type": "IC50",
+ "cut": 2020,
+ "threshold": 7.0,
+ "n_train": 2636,
+ "n_test": 1314,
+ "positive_rate": 0.639269406392694,
+ "noise_floor": {
+  "pairs": 4421,
+  "compounds": 2106,
+  "median": 0.0,
+  "mean": 0.08613536775007535,
+  "p75": 0.0002094162936518984,
+  "p90": 0.17609125905568135,
+  "sd_single": 0.07636114162240723
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.639269406392694,
+   "mae": 0.4444494229222585
+  },
+  "최근접 이웃": {
+   "auroc": 0.5294755877034358,
+   "prauc": 0.6533398074442466,
+   "mae": 0.7523787826382994
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.66640420936307,
+   "prauc": 0.7144883798325911,
+   "mae": 0.7514414676001976
+  }
+ },
+ "near_threshold": 20,
+ "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": "2026-08-23"
+}

data/nav17_test.json ADDED Viewed

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data/thrombin_card.json ADDED Viewed

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

+{
+ "board": "Thrombin",
+ "target": "CHEMBL204",
+ "type": "Ki",
+ "cut": 2022,
+ "threshold": 7.5,
+ "n_train": 3544,
+ "n_test": 189,
+ "positive_rate": 0.010582010582010581,
+ "noise_floor": {
+  "pairs": 538,
+  "compounds": 239,
+  "median": 0.0,
+  "mean": 0.13463907427882876,
+  "p75": 0.09691001300805624,
+  "p90": 0.41017446508904953,
+  "sd_single": 0.11936088145286239
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.010582010582010581,
+   "mae": 1.3635361110906896
+  },
+  "최근접 이웃": {
+   "auroc": 0.8021390374331551,
+   "prauc": 0.02631578947368421,
+   "mae": 2.1298604316969474
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.9946524064171123,
+   "prauc": 0.75,
+   "mae": 1.0024347685108415
+  }
+ },
+ "near_threshold": 0,
+ "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": "2026-08-23"
+}

data/thrombin_test.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"board": "Thrombin", "n": 189, "source": "ChEMBL_37 (EMBL-EBI)", "source_url": "https://www.ebi.ac.uk/chembl/", "license": "CC BY-SA 3.0 Unported", "license_url": "https://creativecommons.org/licenses/by-sa/3.0/", "attribution": "Derived from ChEMBL (EMBL-EBI), licensed CC BY-SA 3.0. Redistribution must retain attribution and the same license.", "note": "구조만 포함한다. 라벨은 배포하지 않는다.", "compounds": [{"compound_id": "LB-33883050F4D5", "smiles": "C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O"}, {"compound_id": "LB-E42B1DD332D7", "smiles": "CNC(=O)[C@@H]1CN(C(=O)[C@@H](Cc2ccccc2CNC(=N)N)NC(=O)N(C)C2CCOc3ccccc32)C[C@H]1c1ccc(OC)cc1"}, {"compound_id": "LB-24856CE192FF", "smiles": "CC(C)(C)C(=O)Oc1oc(-c2ccccc2)nc1CCCN/C(N)=N/[N+](=O)[O-]"}, {"compound_id": "LB-2C683888ADD4", "smiles": "Cc1nc(CCCN/C(N)=N/[N+](=O)[O-])c(OC(=O)C(C)(C)C)o1"}, {"compound_id": "LB-D6ABD78F99A7", "smiles": "N=C(N)c1ccc(CNC(=O)[C@H](Cc2cccc(C(=N)N)c2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1"}, {"compound_id": "LB-2D217FA7DBDD", "smiles": "CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1"}, {"compound_id": "LB-D9111F36AF59", "smiles": 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{"compound_id": "LB-83188D4AB06D", "smiles": "N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@@H](N)C2CCCCC2)cc1"}, {"compound_id": "LB-0CB4C895D6B9", "smiles": "N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)CNC2CCCCC2)cc1"}, {"compound_id": "LB-94914EF540E4", "smiles": "CC(C)(NCC(=O)O)C(=O)N1CC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1"}, {"compound_id": "LB-72D84C6D65F0", "smiles": "N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H]2CCCN2CC(=O)O)cc1"}, {"compound_id": "LB-AECEC5211C21", "smiles": "C[C@H](NC(=O)c1cc(-c2ccccc2)c[nH]1)C(=O)NCc1ccc(C(=N)N)cc1"}, {"compound_id": "LB-838C47B54F3B", "smiles": "C[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)NCc1cc(Cl)ccc1O"}, {"compound_id": "LB-2FA0A474A09D", "smiles": "C[C@H](NC(=O)[C@H]1C=C(c2ccccc2)CN1)C(=O)NCc1ccc(C(=N)N)cc1"}, {"compound_id": "LB-CE05275C8D21", "smiles": "N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)c2ccc3c(c2)CCCN3)cc1"}, {"compound_id": "LB-2814E089A108", "smiles": "N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H]2Cc3ccccc3CN2)cc1"}, {"compound_id": "LB-409834CB8D53", "smiles": 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