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Both received a provisional DILI risk call (positive) with calibrated probability above the 0.558 threshold, and their follow-up decisions are “hold_for_liver_validation.” The recommendation for each is to conduct a human-relevant hepatocyte concentration-response study measuring cell viability and liver-injury readouts to assess concentration-dependent injury.\n\nLimitations: these are generated proposals, not labelled evaluation cases; binding predictions do not establish efficacy; DILI estimates drug-level liver concern, not dose-specific exposure or freedom from harm; nearest-training Tanimoto similarity is an applicability indicator with no validated cutoff; no conventional toxicity comparator was supplied; and generalization of the DILI baseline to these proposals is unestablished." }, "plan": { "candidate_ids": [], "explanation": "The request proposes drug candidates for human ABL1 and liver-safety follow-up. This matches the supported screen‑generate protocol: generate 20 proposals with GenMol using the imatinib fragment, screen the prepared human ABL1 kinase domain (Boltz‑2), freeze the top two by mean binder likelihood, then run the local human DILI model. No unsupported changes to target, species, mutants, or additional targets are requested.", "provider": "NVIDIA", "requested_model": "nvidia/nemotron-3.5-lightning-30b-a3b", "returned_model": "nvidia/nemotron-3.5-lightning-30b-a3b", "supported": true, "target_id": "human_abl1_2hyy_A", "text": "The request proposes drug candidates for human ABL1 and liver-safety follow-up. This matches the supported screen‑generate protocol: generate 20 proposals with GenMol using the imatinib fragment, screen the prepared human ABL1 kinase domain (Boltz‑2), freeze the top two by mean binder likelihood, then run the local human DILI model. No unsupported changes to target, species, mutants, or additional targets are requested.", "tool": "prepare_abl1_generation" }, "status": "complete" }, "candidate_count": 20, "candidates": [ { "canonical_smiles": "Cc1ccc(Nc2cccc(S(=O)(=O)CCCF)c2)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_116c1ddbcd0f3a73d53f4b12" }, { "canonical_smiles": "Cc1ccc(NC(=O)C2(c3ccccc3)Cc3ccsc32)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_27d68466cde64f574a4d0c6c" }, { "canonical_smiles": "Cc1ccc(N[C@@H]2CCN(c3ccc(F)cc3)C2=O)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_c9114969dd50bbe884a06230" }, { "canonical_smiles": "Cc1ccc(NCC(O)=Nc2cc#ccc2)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_480f498701f6f3e73ce655cb" }, { "canonical_smiles": "Cc1ccc(NC(=O)C(=O)NCc2cccc(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_b74f5e6431b2d792566bd458" }, { "canonical_smiles": "Cc1ccc(NCc2ccc(S(N)(=O)=O)o2)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_4cd49e9cf971fda2d9fbadb1" }, { "canonical_smiles": "Cc1ccc(Nc2ccc(C#N)nc2C)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_bb0106d6bdededf13ee8c983" }, { "canonical_smiles": "Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_5ed5d81af9b0d30b4d08d4a8" }, { "canonical_smiles": "Cc1ccc(Nc2cccc3c2OCCO3)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_93edc12d34673762ce79b14b" }, { "canonical_smiles": "Cc1ccc(NC(=O)OCC(C)(C)C)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_e391ee141e35ca355275c63f" }, { "canonical_smiles": "Cc1ccc(NC(O)c2ccc(F)cc2)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_f164ad8a8e289df304bf9af5" }, { "canonical_smiles": "Cc1ccc(Nc2cc(F)cc(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_c6c2adc172ab701f12ec9ac6" }, { "canonical_smiles": "CCCCCc1cccc(Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)c1", "compound_id": "GEN_ff075f9a657ab5e2cf6ba7b4" }, { "canonical_smiles": "Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_1be062b8a72206ea06c140aa" }, { "canonical_smiles": "Cc1ccc(Nc2cccc3ccccc23)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_c7d2f9edc6118972e0572eed" }, { "canonical_smiles": "Cc1ccc(NC(=O)C(=O)Nc2cccc(F)c2)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_c2170af6b097b382b0bbbbcd" }, { "canonical_smiles": "Cc1ccc(Nc2ccc(F)cc2F)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_8c7b56c8549a96714c962466" }, { "canonical_smiles": "Cc1ccc(NC(O)S(=O)(=O)O)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_1a9ba19f039ddd57279bde42" }, { "canonical_smiles": "Cc1cc(C)cc(Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)c1", "compound_id": "GEN_a94a009b33b40ed21882bc34" }, { "canonical_smiles": "Cc1ccc(Nc2ccc(F)c(F)c2)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_31e89f887106d50bdc580a12" } ], "created_at": "2026-09-20T06:08:37.991792+00:00", "discovery_sha256": "bd8a0d79f333ea4dcd2adff0e94c1bc0e69351fd15d83c08e9a3e96537a5ad8a", "events": [ { "at": "2026-09-20T06:08:37.993022+00:00", "stage": "planning" }, { "at": "2026-09-20T06:10:14.450332+00:00", "stage": "preparing" }, { "at": "2026-09-20T06:10:14.453538+00:00", "compound_id": "LT00107", "stage": "reference" }, { "at": "2026-09-20T06:10:24.690521+00:00", "stage": "reference_finished", "status": "ok" }, { "accepted": 0, "at": "2026-09-20T06:10:24.694292+00:00", "batch": 1, "requested": 20, "stage": "generating" }, { "accepted": 11, "at": "2026-09-20T06:11:08.956844+00:00", "batch": 2, "requested": 20, "stage": "generating" }, { "accepted": 25, "at": "2026-09-20T06:11:53.934806+00:00", "requested": 20, "stage": "selecting" }, { "at": "2026-09-20T06:11:53.974898+00:00", "candidates": [ { "canonical_smiles": "Cc1ccc(Nc2cccc(S(=O)(=O)CCCF)c2)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_116c1ddbcd0f3a73d53f4b12" }, { "canonical_smiles": "Cc1ccc(NC(=O)C2(c3ccccc3)Cc3ccsc32)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_27d68466cde64f574a4d0c6c" }, { "canonical_smiles": "Cc1ccc(N[C@@H]2CCN(c3ccc(F)cc3)C2=O)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_c9114969dd50bbe884a06230" }, { "canonical_smiles": 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"compound_id": "GEN_c9114969dd50bbe884a06230", "stage": "screening", "total": 20 }, { "at": "2026-09-20T06:13:16.551602+00:00", "binding_probability": [ 0.46875 ], "completed": 3, "compound_id": "GEN_c9114969dd50bbe884a06230", "stage": "candidate_finished", "status": "ok", "structural_confidence": [ 0.9390646815299988 ], "total": 20 }, { "at": "2026-09-20T06:13:16.552296+00:00", "completed": 3, "compound_id": "GEN_480f498701f6f3e73ce655cb", "stage": "screening", "total": 20 }, { "at": "2026-09-20T06:13:44.096096+00:00", "binding_probability": [ 0.71875 ], "completed": 4, "compound_id": "GEN_480f498701f6f3e73ce655cb", "stage": "candidate_finished", "status": "ok", "structural_confidence": [ 0.9355954527854919 ], "total": 20 }, { "at": "2026-09-20T06:13:44.096883+00:00", "completed": 4, "compound_id": "GEN_b74f5e6431b2d792566bd458", "stage": "screening", "total": 20 }, { "at": "2026-09-20T06:13:54.021076+00:00", "binding_probability": [ 0.5234375 ], "completed": 5, "compound_id": 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"[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][C:7](=[O:8])[C:9]2([c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[CH2:16][c:17]3[cH:18][cH:19][s:20][c:21]32)[cH:22][c:23]1[NH:24][c:25]1[n:26][cH:27][cH:28][c:29](-[c:30]2[cH:31][cH:32][cH:33][n:34][cH:35]2)[n:36]1", "canonical_smiles": "Cc1ccc(NC(=O)C2(c3ccccc3)Cc3ccsc32)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_27d68466cde64f574a4d0c6c", "standardization_version": "dilirank_parent_v1", "structure_id": "27d68466cde64f574a4d0c6ceb2f7eb91705fa5bf879873cb099cffd7103f78f" }, "generation_score": 0.3, "generation_score_kind": "QED", "proposal_id": "b00_p017", "raw": { "score": 0.3, "smiles": "Cc1ccc(NC(=O)C2(c3ccccc3)Cc3ccsc32)cc1Nc1nccc(-c2cccnc2)n1" }, "status": "selected", "template_id": "feca8547f5c1ecd40820ec6ee3882c24c20f80b17d3f6baf54b9b7086f5c1b97", "warnings": [ "Unspecified stereochemistry; no stereoisomer was invented." ] }, { "compound": { "atom_mapped_smiles": "[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][CH2:7][C:8]([OH:9])=[N:10][c:11]2[cH:12][c:13]#[c:14][cH:15][cH:16]2)[cH:17][c:18]1[NH:19][c:20]1[n:21][cH:22][cH:23][c:24](-[c:25]2[cH:26][cH:27][cH:28][n:29][cH:30]2)[n:31]1", "canonical_smiles": "Cc1ccc(NCC(O)=Nc2cc#ccc2)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_480f498701f6f3e73ce655cb", "standardization_version": "dilirank_parent_v1", "structure_id": "480f498701f6f3e73ce655cba754ff966c7251db51786bd60a8c11417bdd7e2e" }, "generation_score": 0.298, "generation_score_kind": "QED", "proposal_id": "b00_p018", "raw": { "score": 0.298, "smiles": "Cc1ccc(NCC(O)=Nc2cc#ccc2)cc1Nc1nccc(-c2cccnc2)n1" }, "status": "selected", "template_id": "feca8547f5c1ecd40820ec6ee3882c24c20f80b17d3f6baf54b9b7086f5c1b97", "warnings": [ "Unspecified stereochemistry; no stereoisomer was invented." ] }, { "compound": { "atom_mapped_smiles": "[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][cH:9][c:10]([NH:11][c:12]2[cH:13][cH:14][c:15]([CH3:16])[c:17]([NH:18][c:19]3[n:20][cH:21][cH:22][c:23](-[c:24]4[cH:25][cH:26][cH:27][n:28][cH:29]4)[n:30]3)[cH:31]2)[cH:32]1", "canonical_smiles": "CCCCCc1cccc(Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)c1", "compound_id": "GEN_ff075f9a657ab5e2cf6ba7b4", "standardization_version": "dilirank_parent_v1", "structure_id": "ff075f9a657ab5e2cf6ba7b4b155f95cb5622a48d9d10d163faa0430a4d75771" }, "generation_score": 0.282, "generation_score_kind": "QED", "proposal_id": "b00_p019", "raw": { "score": 0.282, "smiles": "CCCCCc1cccc(Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)c1" }, "status": "selected", "template_id": "feca8547f5c1ecd40820ec6ee3882c24c20f80b17d3f6baf54b9b7086f5c1b97", "warnings": [] }, { "proposal_id": "b01_p000", "raw": { "score": 0.719, "smiles": "Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1" }, "reason": "retained_fragment_or_attachment_missing", "status": "rejected", "template_id": "feca8547f5c1ecd40820ec6ee3882c24c20f80b17d3f6baf54b9b7086f5c1b97" }, { "proposal_id": "b01_p001", "raw": { "score": 0.719, "smiles": "Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1" }, "reason": "retained_fragment_or_attachment_missing", "status": "rejected", "template_id": "feca8547f5c1ecd40820ec6ee3882c24c20f80b17d3f6baf54b9b7086f5c1b97" }, { "compound": { "atom_mapped_smiles": "[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][C:7](=[O:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][c:16]1[NH:17][c:18]1[n:19][cH:20][cH:21][c:22](-[c:23]2[cH:24][cH:25][cH:26][n:27][cH:28]2)[n:29]1", "canonical_smiles": "Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_1be062b8a72206ea06c140aa", "standardization_version": "dilirank_parent_v1", "structure_id": "1be062b8a72206ea06c140aa588bfd35c65621103a749087935717efa7a2057f" }, "generation_score": 0.517, "generation_score_kind": "QED", "proposal_id": "b01_p002", "raw": { "score": 0.517, "smiles": "Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1" }, "reason": "duplicate_standardized_structure", "status": "duplicate", "template_id": "feca8547f5c1ecd40820ec6ee3882c24c20f80b17d3f6baf54b9b7086f5c1b97", "warnings": [] }, { "compound": { "atom_mapped_smiles": "[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][C:7](=[O:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][c:16]1[NH:17][c:18]1[n:19][cH:20][cH:21][c:22](-[c:23]2[cH:24][cH:25][cH:26][n:27][cH:28]2)[n:29]1", "canonical_smiles": "Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_1be062b8a72206ea06c140aa", "standardization_version": "dilirank_parent_v1", "structure_id": "1be062b8a72206ea06c140aa588bfd35c65621103a749087935717efa7a2057f" }, "generation_score": 0.517, "generation_score_kind": "QED", "proposal_id": "b01_p003", "raw": { "score": 0.517, "smiles": "Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1" }, "reason": "duplicate_standardized_structure", "status": "duplicate", "template_id": "feca8547f5c1ecd40820ec6ee3882c24c20f80b17d3f6baf54b9b7086f5c1b97", "warnings": [] }, { "compound": { "atom_mapped_smiles": "[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][cH:10][c:11]3[c:12]2[O:13][CH2:14][CH2:15][O:16]3)[cH:17][c:18]1[NH:19][c:20]1[n:21][cH:22][cH:23][c:24](-[c:25]2[cH:26][cH:27][cH:28][n:29][cH:30]2)[n:31]1", "canonical_smiles": "Cc1ccc(Nc2cccc3c2OCCO3)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_93edc12d34673762ce79b14b", "standardization_version": "dilirank_parent_v1", "structure_id": "93edc12d34673762ce79b14bac6385c64a3bf8e398ea045cb47967a508cb4887" }, "generation_score": 0.472, "generation_score_kind": "QED", "proposal_id": "b01_p004", "raw": { "score": 0.472, "smiles": "Cc1ccc(Nc2cccc3c2OCCO3)cc1Nc1nccc(-c2cccnc2)n1" }, "status": "selected", "template_id": "feca8547f5c1ecd40820ec6ee3882c24c20f80b17d3f6baf54b9b7086f5c1b97", "warnings": [] }, { "compound": { "atom_mapped_smiles": "[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][c:13]2[F:14])[cH:15][c:16]1[NH:17][c:18]1[n:19][cH:20][cH:21][c:22](-[c:23]2[cH:24][cH:25][cH:26][n:27][cH:28]2)[n:29]1", "canonical_smiles": "Cc1ccc(Nc2ccc(F)cc2F)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_8c7b56c8549a96714c962466", "standardization_version": "dilirank_parent_v1", "structure_id": "8c7b56c8549a96714c9624661ca50ec8be58a3e32a7f0e6e310078f1df0b0069" }, "generation_score": 0.464, "generation_score_kind": "QED", "proposal_id": "b01_p005", "raw": { "score": 0.464, "smiles": "Cc1ccc(Nc2ccc(F)cc2F)cc1Nc1nccc(-c2cccnc2)n1" }, "status": "selected", "template_id": "feca8547f5c1ecd40820ec6ee3882c24c20f80b17d3f6baf54b9b7086f5c1b97", "warnings": [] }, { "compound": { "atom_mapped_smiles": "[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][c:10]([F:11])[c:12]([F:13])[cH:14]2)[cH:15][c:16]1[NH:17][c:18]1[n:19][cH:20][cH:21][c:22](-[c:23]2[cH:24][cH:25][cH:26][n:27][cH:28]2)[n:29]1", "canonical_smiles": "Cc1ccc(Nc2ccc(F)c(F)c2)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_31e89f887106d50bdc580a12", "standardization_version": "dilirank_parent_v1", "structure_id": "31e89f887106d50bdc580a12c1d78d03d50593293bf472772103981dc0d7f864" }, "generation_score": 0.464, "generation_score_kind": "QED", "proposal_id": "b01_p006", "raw": { "score": 0.464, "smiles": "Cc1ccc(Nc2ccc(F)c(F)c2)cc1Nc1nccc(-c2cccnc2)n1" }, "reason": "duplicate_standardized_structure", "status": "duplicate", "template_id": "feca8547f5c1ecd40820ec6ee3882c24c20f80b17d3f6baf54b9b7086f5c1b97", "warnings": [] }, { "compound": { "atom_mapped_smiles": "[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][c:10]([CH3:11])[c:12]([NH:13][c:14]3[n:15][cH:16][cH:17][c:18](-[c:19]4[cH:20][cH:21][cH:22][n:23][cH:24]4)[n:25]3)[cH:26]2)[cH:27][c:28]1[CH3:29]", "canonical_smiles": "Cc1ccc(Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1C", "compound_id": "GEN_200ad02838afd5e4a1a11026", "standardization_version": 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"score": 0.447, "smiles": "Cc1ccc(Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1C" }, "reason": "duplicate_standardized_structure", "status": "duplicate", "template_id": "feca8547f5c1ecd40820ec6ee3882c24c20f80b17d3f6baf54b9b7086f5c1b97", "warnings": [] }, { "compound": { "atom_mapped_smiles": "[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[cH:6][c:7]([NH:8][c:9]2[cH:10][cH:11][c:12]([CH3:13])[c:14]([NH:15][c:16]3[n:17][cH:18][cH:19][c:20](-[c:21]4[cH:22][cH:23][cH:24][n:25][cH:26]4)[n:27]3)[cH:28]2)[cH:29]1", "canonical_smiles": "Cc1cc(C)cc(Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)c1", "compound_id": "GEN_a94a009b33b40ed21882bc34", "standardization_version": "dilirank_parent_v1", "structure_id": "a94a009b33b40ed21882bc3414f9e921d6a34838c39f77e2b0d876b98a4d7cfd" }, "generation_score": 0.447, "generation_score_kind": "QED", "proposal_id": "b01_p009", "raw": { "score": 0.447, "smiles": "Cc1cc(C)cc(Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)c1" }, "status": "selected", "template_id": 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"[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][CH:7]([OH:8])[c:9]2[cH:10][cH:11][c:12]([F:13])[cH:14][cH:15]2)[cH:16][c:17]1[NH:18][c:19]1[n:20][cH:21][cH:22][c:23](-[c:24]2[cH:25][cH:26][cH:27][n:28][cH:29]2)[n:30]1", "canonical_smiles": "Cc1ccc(NC(O)c2ccc(F)cc2)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_f164ad8a8e289df304bf9af5", "standardization_version": "dilirank_parent_v1", "structure_id": "f164ad8a8e289df304bf9af5fbca3d8f01e8ed539a1d6522b79416639c2a46cb" }, "generation_score": 0.401, "generation_score_kind": "QED", "proposal_id": "b01_p012", "raw": { "score": 0.401, "smiles": "Cc1ccc(NC(O)c2ccc(F)cc2)cc1Nc1nccc(-c2cccnc2)n1" }, "status": "selected", "template_id": "feca8547f5c1ecd40820ec6ee3882c24c20f80b17d3f6baf54b9b7086f5c1b97", "warnings": [ "Unspecified stereochemistry; no stereoisomer was invented." ] }, { "compound": { "atom_mapped_smiles": 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"[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][c:10]([Cl:11])[c:12]([Cl:13])[cH:14]2)[cH:15][c:16]1[NH:17][c:18]1[n:19][cH:20][cH:21][c:22](-[c:23]2[cH:24][cH:25][cH:26][n:27][cH:28]2)[n:29]1", "canonical_smiles": "Cc1ccc(Nc2ccc(Cl)c(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_81a25421b8c2e0a8e148494e", "standardization_version": "dilirank_parent_v1", "structure_id": "81a25421b8c2e0a8e148494eb6685c833568a11691b6b888f5b4a1757c1d4187" }, "generation_score": 0.378, "generation_score_kind": "QED", "proposal_id": "b01_p015", "raw": { "score": 0.378, "smiles": "Cc1ccc(Nc2ccc(Cl)c(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1" }, "status": "not_selected", "template_id": "feca8547f5c1ecd40820ec6ee3882c24c20f80b17d3f6baf54b9b7086f5c1b97", "warnings": [] }, { "compound": { "atom_mapped_smiles": "[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][CH:7]([OH:8])[S:9](=[O:10])(=[O:11])[OH:12])[cH:13][c:14]1[NH:15][c:16]1[n:17][cH:18][cH:19][c:20](-[c:21]2[cH:22][cH:23][cH:24][n:25][cH:26]2)[n:27]1", "canonical_smiles": "Cc1ccc(NC(O)S(=O)(=O)O)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_1a9ba19f039ddd57279bde42", "standardization_version": "dilirank_parent_v1", "structure_id": "1a9ba19f039ddd57279bde4272ed96876eb2e284eabedfe4bf8541291fff838e" }, "generation_score": 0.37, "generation_score_kind": "QED", "proposal_id": "b01_p016", "raw": { "score": 0.37, "smiles": "Cc1ccc(NC(O)S(=O)(=O)O)cc1Nc1nccc(-c2cccnc2)n1" }, "status": "selected", "template_id": "feca8547f5c1ecd40820ec6ee3882c24c20f80b17d3f6baf54b9b7086f5c1b97", "warnings": [ "Unspecified stereochemistry; no stereoisomer was invented." ] }, { "compound": { "atom_mapped_smiles": "[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][S:7](=[O:8])(=[O:9])[c:10]2[cH:11][cH:12][c:13]([Cl:14])[c:15]([Cl:16])[cH:17]2)[cH:18][c:19]1[NH:20][c:21]1[n:22][cH:23][cH:24][c:25](-[c:26]2[cH:27][cH:28][cH:29][n:30][cH:31]2)[n:32]1", "canonical_smiles": "Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_5ed5d81af9b0d30b4d08d4a8", "standardization_version": "dilirank_parent_v1", "structure_id": "5ed5d81af9b0d30b4d08d4a8c23dd3c938db255cb54230e511d57b4db96dba1c" }, "generation_score": 0.363, "generation_score_kind": "QED", "proposal_id": "b01_p017", "raw": { "score": 0.363, "smiles": "Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1" }, "status": "selected", "template_id": "feca8547f5c1ecd40820ec6ee3882c24c20f80b17d3f6baf54b9b7086f5c1b97", "warnings": [] }, { "compound": { "atom_mapped_smiles": "[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][cH:10][c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]23)[cH:17][c:18]1[NH:19][c:20]1[n:21][cH:22][cH:23][c:24](-[c:25]2[cH:26][cH:27][cH:28][n:29][cH:30]2)[n:31]1", "canonical_smiles": "Cc1ccc(Nc2cccc3ccccc23)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_c7d2f9edc6118972e0572eed", "standardization_version": "dilirank_parent_v1", "structure_id": "c7d2f9edc6118972e0572eed1009053fe7ec3e8c966a47e89569ddf6b7e4d8e7" }, "generation_score": 0.351, "generation_score_kind": "QED", "proposal_id": "b01_p018", "raw": { "score": 0.351, "smiles": "Cc1ccc(Nc2cccc3ccccc23)cc1Nc1nccc(-c2cccnc2)n1" }, "status": "selected", "template_id": "feca8547f5c1ecd40820ec6ee3882c24c20f80b17d3f6baf54b9b7086f5c1b97", "warnings": [] }, { "compound": { "atom_mapped_smiles": "[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][cH:10][c:11]([S:12](=[O:13])(=[O:14])[CH2:15][CH2:16][CH2:17][F:18])[cH:19]2)[cH:20][c:21]1[NH:22][c:23]1[n:24][cH:25][cH:26][c:27](-[c:28]2[cH:29][cH:30][cH:31][n:32][cH:33]2)[n:34]1", "canonical_smiles": "Cc1ccc(Nc2cccc(S(=O)(=O)CCCF)c2)cc1Nc1nccc(-c2cccnc2)n1", "compound_id": "GEN_116c1ddbcd0f3a73d53f4b12", "standardization_version": "dilirank_parent_v1", "structure_id": "116c1ddbcd0f3a73d53f4b127479abdc08f6e0cc4096d3d713332eefb02b7010" }, "generation_score": 0.33, "generation_score_kind": "QED", "proposal_id": "b01_p019", "raw": { "score": 0.33, "smiles": "Cc1ccc(Nc2cccc(S(=O)(=O)CCCF)c2)cc1Nc1nccc(-c2cccnc2)n1" }, "status": "selected", "template_id": "feca8547f5c1ecd40820ec6ee3882c24c20f80b17d3f6baf54b9b7086f5c1b97", "warnings": [] } ], "metrics": { "accepted_unique_count": 25, "diversity_mean_pairwise_distance": 0.4242001846607958, "diversity_pair_count": 190, "fingerprint": "Morgan radius 2, 2048 bits, chirality; Tanimoto", "maximum_seed_similarity": { "GEN_116c1ddbcd0f3a73d53f4b12": 0.47619047619047616, "GEN_1a9ba19f039ddd57279bde42": 0.5194805194805194, "GEN_1be062b8a72206ea06c140aa": 0.7058823529411765, "GEN_27d68466cde64f574a4d0c6c": 0.5529411764705883, "GEN_31e89f887106d50bdc580a12": 0.527027027027027, "GEN_480f498701f6f3e73ce655cb": 0.47126436781609193, "GEN_4cd49e9cf971fda2d9fbadb1": 0.47058823529411764, "GEN_5ed5d81af9b0d30b4d08d4a8": 0.49382716049382713, "GEN_8c7b56c8549a96714c962466": 0.5064935064935064, "GEN_93edc12d34673762ce79b14b": 0.49382716049382713, "GEN_a94a009b33b40ed21882bc34": 0.5416666666666666, "GEN_b74f5e6431b2d792566bd458": 0.5679012345679012, 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