{ "_meta": { "seed": 20260714, "exhaustiveness": 8, "cpu": 4, "fold_box": { "center": [ 1.089, 12.029, 10.327 ], "size": [ 22.0, 22.0, 22.0 ], "anchor": "residue 141 side chain + contact shell 137-145", "rationale": "candidate fold-stabilizing NBD site around Q141/K141" }, "transport_box": { "center": [ -21.76, -11.112, 12.754 ], "size": [ 22.0, 22.0, 22.0 ], "anchor": "Walker A P-loop residues 80-87", "rationale": "nucleotide phosphate-binding site; docking here flags likely inhibitor (disqualifying)" }, "n_molecules": 135, "subset": 0, "generated": "2026-07-14 20:22:43" }, "results": { "ivacaftor": { "role_tag": "cftr_corrector", "drug_class": "CFTR potentiator", "cid": 16220172, "fold_q141k_affinity": -4.544, "fold_wt_affinity": -5.013, "transport_affinity": -6.805, "chaperone_tier": "no", "fold_vs_transport_margin": -2.261, "q141k_vs_wt_selectivity": -0.469, "disqualify_reasons": [ "weak/indiscriminate (fold=-4.544, margin=-2.26)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": false, "chembl_best_pchembl": null, "chembl_note": "No ABCG2 activity record was found in this bounded ChEMBL check. This does not establish absence of an ABCG2 substrate, inhibitor, or other transporter relationship.", "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "tezacaftor": { "role_tag": "cftr_corrector", "drug_class": "CFTR corrector", "cid": 46199646, "fold_q141k_affinity": -5.906, "fold_wt_affinity": -5.613, "transport_affinity": -7.346, "chaperone_tier": "no", "fold_vs_transport_margin": -1.44, "q141k_vs_wt_selectivity": 0.293, "disqualify_reasons": [ "strong ATP-site binding (transport=-7.346) without fold-selectivity (margin=-1.44)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": true, "wetlab_candidate": "no", "drugbank_abcg2_interacting": true, "substrate_disqualified": false, "final_disqualify_reasons": [ "UniProt/DrugBank ABCG2 relationship" ] }, "elexacaftor": { "role_tag": "cftr_corrector", "drug_class": "CFTR corrector", "cid": 134587348, "fold_q141k_affinity": -5.796, "fold_wt_affinity": -6.215, "transport_affinity": -7.745, "chaperone_tier": "no", "fold_vs_transport_margin": -1.949, "q141k_vs_wt_selectivity": -0.419, "disqualify_reasons": [ "strong ATP-site binding (transport=-7.745) without fold-selectivity (margin=-1.95)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "lumacaftor": { "role_tag": "cftr_corrector", "drug_class": "CFTR corrector", "cid": 16678941, "fold_q141k_affinity": -7.349, "fold_wt_affinity": -7.032, "transport_affinity": -8.766, "chaperone_tier": "no", "fold_vs_transport_margin": -1.417, "q141k_vs_wt_selectivity": 0.317, "disqualify_reasons": [ "strong ATP-site binding (transport=-8.766) without fold-selectivity (margin=-1.42)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "ko143": { "role_tag": "abcg2_inhibitor", "drug_class": "ABCG2 inhibitor (research)", "cid": 10322450, "fold_q141k_affinity": -4.746, "fold_wt_affinity": -4.691, "transport_affinity": -6.264, "chaperone_tier": "no", "fold_vs_transport_margin": -1.518, "q141k_vs_wt_selectivity": 0.055, "disqualify_reasons": [ "known/empirical ABCG2 inhibitor or substrate" ], "known_inhibitor_flag": true, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": true, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [ "curated ABCG2 inhibitor/substrate control" ] }, "fumitremorgin_c": { "role_tag": "abcg2_inhibitor", "drug_class": "ABCG2 inhibitor (research)", "cid": 403923, "fold_q141k_affinity": -5.062, "fold_wt_affinity": -5.298, "transport_affinity": -6.74, "chaperone_tier": "no", "fold_vs_transport_margin": -1.678, "q141k_vs_wt_selectivity": -0.236, "disqualify_reasons": [ "known/empirical ABCG2 inhibitor or substrate" ], "known_inhibitor_flag": true, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": true, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [ "curated ABCG2 inhibitor/substrate control" ] }, "tariquidar": { "role_tag": "abcg2_inhibitor", "drug_class": "P-gp/ABCG2 inhibitor", "cid": 148201, "fold_q141k_affinity": -6.163, "fold_wt_affinity": -5.178, "transport_affinity": -7.754, "chaperone_tier": "no", "fold_vs_transport_margin": -1.591, "q141k_vs_wt_selectivity": 0.985, "disqualify_reasons": [ "known/empirical ABCG2 inhibitor or substrate" ], "known_inhibitor_flag": true, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": true, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [ "curated ABCG2 inhibitor/substrate control" ] }, "elacridar": { "role_tag": "abcg2_inhibitor", "drug_class": "P-gp/ABCG2 inhibitor", "cid": 119373, "fold_q141k_affinity": -6.297, "fold_wt_affinity": -6.477, "transport_affinity": -8.234, "chaperone_tier": "no", "fold_vs_transport_margin": -1.937, "q141k_vs_wt_selectivity": -0.18, "disqualify_reasons": [ "known/empirical ABCG2 inhibitor or substrate" ], "known_inhibitor_flag": true, "chembl_abcg2_empirical": true, "chembl_best_pchembl": 6.39, "chembl_note": "IC50 410 nM, potent ABCG2 inhibitor (reference negative control)", "final_known_abcg2": true, "wetlab_candidate": "no", "drugbank_abcg2_interacting": true, "substrate_disqualified": false, "final_disqualify_reasons": [ "curated ABCG2 inhibitor/substrate control", "ChEMBL ABCG2 activity", "UniProt/DrugBank ABCG2 relationship" ] }, "4-phenylbutyric_acid": { "role_tag": "other", "drug_class": "Chemical chaperone (HDAC inhibitor)", "cid": 4775, "fold_q141k_affinity": -5.36, "fold_wt_affinity": -4.892, "transport_affinity": -4.603, "chaperone_tier": "no", "fold_vs_transport_margin": 0.757, "q141k_vs_wt_selectivity": 0.468, "disqualify_reasons": [ "weak/indiscriminate (fold=-5.36, margin=0.76)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "sodium_butyrate": { "role_tag": "other", "drug_class": "HDAC inhibitor (SCFA)", "cid": 5222465, "fold_q141k_affinity": -3.756, "fold_wt_affinity": -3.724, "transport_affinity": -3.64, "chaperone_tier": "no", "fold_vs_transport_margin": 0.116, "q141k_vs_wt_selectivity": 0.032, "disqualify_reasons": [ "weak/indiscriminate (fold=-3.756, margin=0.12)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "vorinostat": { "role_tag": "other", "drug_class": "HDAC inhibitor", "cid": 5311, "fold_q141k_affinity": -6.194, "fold_wt_affinity": -5.966, "transport_affinity": -5.645, "chaperone_tier": "uncertain", "fold_vs_transport_margin": 0.549, "q141k_vs_wt_selectivity": 0.228, "disqualify_reasons": [], "known_inhibitor_flag": false, "chembl_abcg2_empirical": false, "chembl_best_pchembl": null, "chembl_note": "No ABCG2 activity record was found in this bounded ChEMBL check. This does not establish absence of an ABCG2 substrate, inhibitor, or other transporter relationship. Vorinostat remains the sole marginal 'uncertain' docking-tier row (margin +0.55), but that score does not make it a wet-lab priority.", "final_known_abcg2": false, "wetlab_candidate": "uncertain", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "romidepsin": { "role_tag": "other", "drug_class": "HDAC inhibitor", "cid": 5352062, "fold_q141k_affinity": -1.85, "fold_wt_affinity": -2.761, "transport_affinity": -3.506, "chaperone_tier": "no", "fold_vs_transport_margin": -1.656, "q141k_vs_wt_selectivity": -0.911, "disqualify_reasons": [ "weak/indiscriminate (fold=-1.85, margin=-1.66)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "migalastat": { "role_tag": "other", "drug_class": "Iminosugar chaperone (Fabry)", "cid": 176077, "fold_q141k_affinity": -3.341, "fold_wt_affinity": -3.397, "transport_affinity": -4.6, "chaperone_tier": "no", "fold_vs_transport_margin": -1.259, "q141k_vs_wt_selectivity": -0.056, "disqualify_reasons": [ "weak/indiscriminate (fold=-3.341, margin=-1.26)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "miglustat": { "role_tag": "other", "drug_class": "Iminosugar chaperone (Gaucher)", "cid": 51634, "fold_q141k_affinity": -4.037, "fold_wt_affinity": -4.255, "transport_affinity": -5.231, "chaperone_tier": "no", "fold_vs_transport_margin": -1.194, "q141k_vs_wt_selectivity": -0.218, "disqualify_reasons": [ "weak/indiscriminate (fold=-4.037, margin=-1.19)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "ambroxol": { "role_tag": "other", "drug_class": "Pharmacological chaperone (GCase, off-label)", "cid": 2132, "fold_q141k_affinity": -4.904, "fold_wt_affinity": -5.172, "transport_affinity": -5.123, "chaperone_tier": "no", "fold_vs_transport_margin": -0.219, "q141k_vs_wt_selectivity": -0.268, "disqualify_reasons": [ "weak/indiscriminate (fold=-4.904, margin=-0.22)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "isofagomine": { "role_tag": "other", "drug_class": "Iminosugar chaperone (research)", "cid": 447607, "fold_q141k_affinity": -3.477, "fold_wt_affinity": -3.457, "transport_affinity": -4.666, "chaperone_tier": "no", "fold_vs_transport_margin": -1.189, "q141k_vs_wt_selectivity": 0.02, "disqualify_reasons": [ "weak/indiscriminate (fold=-3.477, margin=-1.19)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "tafamidis": { "role_tag": "other", "drug_class": "Transthyretin tetramer stabilizer", "cid": 11001318, "fold_q141k_affinity": -5.021, "fold_wt_affinity": -5.088, "transport_affinity": -6.189, "chaperone_tier": "no", "fold_vs_transport_margin": -1.168, "q141k_vs_wt_selectivity": -0.067, "disqualify_reasons": [ "weak/indiscriminate (fold=-5.021, margin=-1.17)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": true, "wetlab_candidate": "no", "drugbank_abcg2_interacting": true, "substrate_disqualified": false, "final_disqualify_reasons": [ "UniProt/DrugBank ABCG2 relationship" ] }, "diflunisal": { "role_tag": "other", "drug_class": "NSAID + TTR stabilizer (off-label)", "cid": 3059, "fold_q141k_affinity": -4.638, "fold_wt_affinity": -5.191, "transport_affinity": -5.822, "chaperone_tier": "no", "fold_vs_transport_margin": -1.184, "q141k_vs_wt_selectivity": -0.553, "disqualify_reasons": [ "weak/indiscriminate (fold=-4.638, margin=-1.18)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "trehalose": { "role_tag": "other", "drug_class": "Osmolyte chemical chaperone", "cid": 7427, "fold_q141k_affinity": -4.653, "fold_wt_affinity": -4.907, "transport_affinity": -6.186, "chaperone_tier": "no", "fold_vs_transport_margin": -1.533, "q141k_vs_wt_selectivity": -0.254, "disqualify_reasons": [ "weak/indiscriminate (fold=-4.653, margin=-1.53)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "geldanamycin_17_aag": { "role_tag": "other", "drug_class": "Hsp90 inhibitor (research)", "cid": 6505803, "fold_q141k_affinity": -3.381, "fold_wt_affinity": -4.014, "transport_affinity": -4.736, "chaperone_tier": "no", "fold_vs_transport_margin": -1.355, "q141k_vs_wt_selectivity": -0.633, "disqualify_reasons": [ "weak/indiscriminate (fold=-3.381, margin=-1.35)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "ganetespib": { "role_tag": "other", "drug_class": "Hsp90 inhibitor (research)", "cid": 135564985, "fold_q141k_affinity": -4.218, "fold_wt_affinity": -4.665, "transport_affinity": -6.491, "chaperone_tier": "no", "fold_vs_transport_margin": -2.273, "q141k_vs_wt_selectivity": -0.447, "disqualify_reasons": [ "weak/indiscriminate (fold=-4.218, margin=-2.27)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "ver155008": { "role_tag": "other", "drug_class": "Hsp70 inhibitor (research)", "cid": 25195348, "fold_q141k_affinity": -6.464, "fold_wt_affinity": -6.428, "transport_affinity": -7.599, "chaperone_tier": "no", "fold_vs_transport_margin": -1.135, "q141k_vs_wt_selectivity": 0.036, "disqualify_reasons": [ "strong ATP-site binding (transport=-7.599) without fold-selectivity (margin=-1.13)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "deflazacort": { "role_tag": "other", "drug_class": "Corticosteroid (Duchenne stabilizer effect)", "cid": 189821, "fold_q141k_affinity": -5.51, "fold_wt_affinity": -5.566, "transport_affinity": -6.927, "chaperone_tier": "no", "fold_vs_transport_margin": -1.417, "q141k_vs_wt_selectivity": -0.056, "disqualify_reasons": [ "weak/indiscriminate (fold=-5.51, margin=-1.42)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "betaine": { "role_tag": "other", "drug_class": "Osmolyte (homocystinuria)", "cid": 247, "fold_q141k_affinity": -3.001, "fold_wt_affinity": -2.827, "transport_affinity": -3.993, "chaperone_tier": "no", "fold_vs_transport_margin": -0.992, "q141k_vs_wt_selectivity": 0.174, "disqualify_reasons": [ "weak/indiscriminate (fold=-3.001, margin=-0.99)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "rosuvastatin": { "role_tag": "other", "drug_class": "Statin", "cid": 446157, "fold_q141k_affinity": -6.801, "fold_wt_affinity": -5.849, "transport_affinity": -6.265, "chaperone_tier": "uncertain", "fold_vs_transport_margin": 0.536, "q141k_vs_wt_selectivity": 0.952, "disqualify_reasons": [], "known_inhibitor_flag": false, "chembl_abcg2_empirical": false, "chembl_best_pchembl": null, "chembl_note": "No ABCG2 activity record was found in this bounded ChEMBL check. The FDA label independently identifies rosuvastatin as a BCRP substrate, so it is excluded from this no-known-ABCG2-relationship screen.", "final_known_abcg2": true, "wetlab_candidate": "no", "drugbank_abcg2_interacting": true, "substrate_disqualified": true, "final_disqualify_reasons": [ "independently identified ABCG2 substrate", "UniProt/DrugBank ABCG2 relationship" ] }, "atorvastatin": { "role_tag": "other", "drug_class": "Statin", "cid": 60823, "fold_q141k_affinity": -4.807, "fold_wt_affinity": -6.368, "transport_affinity": -6.196, "chaperone_tier": "no", "fold_vs_transport_margin": -1.389, "q141k_vs_wt_selectivity": -1.561, "disqualify_reasons": [ "weak/indiscriminate (fold=-4.807, margin=-1.39)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "simvastatin": { "role_tag": "other", "drug_class": "Statin", "cid": 54454, "fold_q141k_affinity": -4.878, "fold_wt_affinity": -5.266, "transport_affinity": -6.27, "chaperone_tier": "no", "fold_vs_transport_margin": -1.392, "q141k_vs_wt_selectivity": -0.388, "disqualify_reasons": [ "weak/indiscriminate (fold=-4.878, margin=-1.39)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "pravastatin": { "role_tag": "other", "drug_class": "Statin", "cid": 54687, "fold_q141k_affinity": -5.34, "fold_wt_affinity": -5.542, "transport_affinity": -6.118, "chaperone_tier": "no", "fold_vs_transport_margin": -0.778, "q141k_vs_wt_selectivity": -0.202, "disqualify_reasons": [ "weak/indiscriminate (fold=-5.34, margin=-0.78)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": true, "wetlab_candidate": "no", "drugbank_abcg2_interacting": true, "substrate_disqualified": false, "final_disqualify_reasons": [ "UniProt/DrugBank ABCG2 relationship" ] }, "fluoxetine": { "role_tag": "other", "drug_class": "SSRI", "cid": 3386, "fold_q141k_affinity": -4.973, "fold_wt_affinity": -5.211, "transport_affinity": -5.34, "chaperone_tier": "no", "fold_vs_transport_margin": -0.367, "q141k_vs_wt_selectivity": -0.238, "disqualify_reasons": [ "weak/indiscriminate (fold=-4.973, margin=-0.37)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "sertraline": { "role_tag": "other", "drug_class": "SSRI", "cid": 68617, "fold_q141k_affinity": -4.771, "fold_wt_affinity": -4.771, "transport_affinity": -6.262, "chaperone_tier": "no", "fold_vs_transport_margin": -1.491, "q141k_vs_wt_selectivity": 0.0, "disqualify_reasons": [ "weak/indiscriminate (fold=-4.771, margin=-1.49)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "citalopram": { "role_tag": "other", "drug_class": "SSRI", "cid": 2771, "fold_q141k_affinity": -4.688, "fold_wt_affinity": -4.293, "transport_affinity": -5.769, "chaperone_tier": "no", "fold_vs_transport_margin": -1.081, "q141k_vs_wt_selectivity": 0.395, "disqualify_reasons": [ "weak/indiscriminate (fold=-4.688, margin=-1.08)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": 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false, "final_disqualify_reasons": [] }, "doxycycline": { "role_tag": "other", "drug_class": "Tetracycline", "cid": 54671203, "fold_q141k_affinity": -4.98, "fold_wt_affinity": -5.645, "transport_affinity": -6.756, "chaperone_tier": "no", "fold_vs_transport_margin": -1.776, "q141k_vs_wt_selectivity": -0.665, "disqualify_reasons": [ "weak/indiscriminate (fold=-4.98, margin=-1.78)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "metronidazole": { "role_tag": "other", "drug_class": "Nitroimidazole", "cid": 4173, "fold_q141k_affinity": -3.433, "fold_wt_affinity": -3.41, "transport_affinity": -4.702, "chaperone_tier": "no", "fold_vs_transport_margin": -1.269, "q141k_vs_wt_selectivity": 0.023, "disqualify_reasons": [ "weak/indiscriminate (fold=-3.433, margin=-1.27)" ], 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}, "losartan": { "role_tag": "other", "drug_class": "ARB", "cid": 3961, "fold_q141k_affinity": -5.672, "fold_wt_affinity": -5.7, "transport_affinity": -6.718, "chaperone_tier": "no", "fold_vs_transport_margin": -1.046, "q141k_vs_wt_selectivity": -0.028, "disqualify_reasons": [ "weak/indiscriminate (fold=-5.672, margin=-1.05)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "valsartan": { "role_tag": "other", "drug_class": "ARB", "cid": 60846, "fold_q141k_affinity": -5.526, "fold_wt_affinity": -4.521, "transport_affinity": -6.585, "chaperone_tier": "no", "fold_vs_transport_margin": -1.059, "q141k_vs_wt_selectivity": 1.005, "disqualify_reasons": [ "weak/indiscriminate (fold=-5.526, margin=-1.06)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, 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"substrate_disqualified": false, "final_disqualify_reasons": [] }, "cetirizine": { "role_tag": "other", "drug_class": "Antihistamine H1", "cid": 2678, "fold_q141k_affinity": -4.792, "fold_wt_affinity": -5.128, "transport_affinity": -5.547, "chaperone_tier": "no", "fold_vs_transport_margin": -0.755, "q141k_vs_wt_selectivity": -0.336, "disqualify_reasons": [ "weak/indiscriminate (fold=-4.792, margin=-0.75)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "metformin": { "role_tag": "other", "drug_class": "Biguanide", "cid": 4091, "fold_q141k_affinity": -3.812, "fold_wt_affinity": -3.817, "transport_affinity": -4.88, "chaperone_tier": "no", "fold_vs_transport_margin": -1.068, "q141k_vs_wt_selectivity": -0.005, "disqualify_reasons": [ "weak/indiscriminate (fold=-3.812, margin=-1.07)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "glipizide": { "role_tag": "other", "drug_class": "Sulfonylurea", "cid": 3478, "fold_q141k_affinity": -5.276, "fold_wt_affinity": -5.992, "transport_affinity": -7.282, "chaperone_tier": "no", "fold_vs_transport_margin": -2.006, "q141k_vs_wt_selectivity": -0.716, "disqualify_reasons": [ "strong ATP-site binding (transport=-7.282) without fold-selectivity (margin=-2.01)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "pioglitazone": { "role_tag": "other", "drug_class": "Thiazolidinedione (PPARgamma agonist)", "cid": 4829, "fold_q141k_affinity": -5.524, "fold_wt_affinity": -5.735, "transport_affinity": -6.314, "chaperone_tier": "no", "fold_vs_transport_margin": -0.79, "q141k_vs_wt_selectivity": -0.211, "disqualify_reasons": [ "weak/indiscriminate (fold=-5.524, margin=-0.79)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "allopurinol": { "role_tag": "other", "drug_class": "XO inhibitor (urate)", "cid": 135401907, "fold_q141k_affinity": -3.68, "fold_wt_affinity": -3.629, "transport_affinity": -4.881, "chaperone_tier": "no", "fold_vs_transport_margin": -1.201, "q141k_vs_wt_selectivity": 0.051, "disqualify_reasons": [ "weak/indiscriminate (fold=-3.68, margin=-1.20)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, 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"substrate_disqualified": false, "final_disqualify_reasons": [ "UniProt/DrugBank ABCG2 relationship" ] }, "ranitidine": { "role_tag": "other", "drug_class": "H2 blocker", "cid": 3001055, "fold_q141k_affinity": -4.213, "fold_wt_affinity": -4.039, "transport_affinity": -5.495, "chaperone_tier": "no", "fold_vs_transport_margin": -1.282, "q141k_vs_wt_selectivity": 0.174, "disqualify_reasons": [ "weak/indiscriminate (fold=-4.213, margin=-1.28)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "warfarin": { "role_tag": "other", "drug_class": "Anticoagulant", "cid": 54678486, "fold_q141k_affinity": -4.952, "fold_wt_affinity": -5.379, "transport_affinity": -6.261, "chaperone_tier": "no", "fold_vs_transport_margin": -1.309, "q141k_vs_wt_selectivity": -0.427, 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"drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "ezetimibe": { "role_tag": "other", "drug_class": "Cholesterol absorption inh", "cid": 150311, "fold_q141k_affinity": -6.062, "fold_wt_affinity": -6.73, "transport_affinity": -6.233, "chaperone_tier": "no", "fold_vs_transport_margin": -0.171, "q141k_vs_wt_selectivity": -0.668, "disqualify_reasons": [ "weak/indiscriminate (fold=-6.062, margin=-0.17)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": true, "wetlab_candidate": "no", "drugbank_abcg2_interacting": true, "substrate_disqualified": false, "final_disqualify_reasons": [ "UniProt/DrugBank ABCG2 relationship" ] }, "fenofibrate": { "role_tag": "other", "drug_class": "PPARalpha agonist", "cid": 3339, "fold_q141k_affinity": -5.284, "fold_wt_affinity": -5.238, "transport_affinity": -6.114, "chaperone_tier": "no", "fold_vs_transport_margin": -0.83, 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"carbamazepine": { "role_tag": "other", "drug_class": "Anticonvulsant", "cid": 2554, "fold_q141k_affinity": -5.165, "fold_wt_affinity": -5.196, "transport_affinity": -6.811, "chaperone_tier": "no", "fold_vs_transport_margin": -1.646, "q141k_vs_wt_selectivity": -0.031, "disqualify_reasons": [ "weak/indiscriminate (fold=-5.165, margin=-1.65)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "valproic_acid": { "role_tag": "other", "drug_class": "Anticonvulsant / HDAC inh", "cid": 3121, "fold_q141k_affinity": -4.034, "fold_wt_affinity": -4.049, "transport_affinity": -3.973, "chaperone_tier": "no", "fold_vs_transport_margin": 0.061, "q141k_vs_wt_selectivity": -0.015, "disqualify_reasons": [ "weak/indiscriminate (fold=-4.034, margin=0.06)" ], "known_inhibitor_flag": 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"wetlab_candidate": "no", "drugbank_abcg2_interacting": true, "substrate_disqualified": false, "final_disqualify_reasons": [ "UniProt/DrugBank ABCG2 relationship" ] }, "clomiphene": { "role_tag": "other", "drug_class": "SERM", "cid": 2800, "fold_q141k_affinity": -4.435, "fold_wt_affinity": -4.344, "transport_affinity": -5.65, "chaperone_tier": "no", "fold_vs_transport_margin": -1.215, "q141k_vs_wt_selectivity": 0.091, "disqualify_reasons": [ "weak/indiscriminate (fold=-4.435, margin=-1.22)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "quercetin": { "role_tag": "other", "drug_class": "Flavonoid / ABCG2 inhibitor", "cid": 5280343, "fold_q141k_affinity": -4.736, "fold_wt_affinity": -5.332, "transport_affinity": -6.879, "chaperone_tier": "no", "fold_vs_transport_margin": -2.143, "q141k_vs_wt_selectivity": -0.596, "disqualify_reasons": [ "weak/indiscriminate (fold=-4.736, margin=-2.14)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": true, "wetlab_candidate": "no", "drugbank_abcg2_interacting": true, "substrate_disqualified": false, "final_disqualify_reasons": [ "UniProt/DrugBank ABCG2 relationship" ] }, "curcumin": { "role_tag": "other", "drug_class": "Polyphenol / ABCG2 inhibitor", "cid": 969516, "fold_q141k_affinity": -4.541, "fold_wt_affinity": -5.121, "transport_affinity": -6.475, "chaperone_tier": "no", "fold_vs_transport_margin": -1.934, "q141k_vs_wt_selectivity": -0.58, "disqualify_reasons": [ "weak/indiscriminate (fold=-4.541, margin=-1.93)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "resveratrol": { "role_tag": "other", "drug_class": "Stilbene / ABCG2 inhibitor", "cid": 445154, "fold_q141k_affinity": -5.138, "fold_wt_affinity": -4.731, "transport_affinity": -5.339, "chaperone_tier": "no", "fold_vs_transport_margin": -0.201, "q141k_vs_wt_selectivity": 0.407, "disqualify_reasons": [ "weak/indiscriminate (fold=-5.138, margin=-0.20)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "egcg": { "role_tag": "other", "drug_class": "Catechin / ABCG2 inhibitor", "cid": 65064, "fold_q141k_affinity": -5.534, "fold_wt_affinity": -5.782, "transport_affinity": -7.492, "chaperone_tier": "no", "fold_vs_transport_margin": -1.958, "q141k_vs_wt_selectivity": -0.248, "disqualify_reasons": [ "strong ATP-site binding (transport=-7.492) without fold-selectivity (margin=-1.96)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "naringenin": { "role_tag": "other", "drug_class": "Flavonoid", "cid": 439246, "fold_q141k_affinity": -5.198, "fold_wt_affinity": -5.304, "transport_affinity": -6.177, "chaperone_tier": "no", "fold_vs_transport_margin": -0.979, "q141k_vs_wt_selectivity": -0.106, "disqualify_reasons": [ "weak/indiscriminate (fold=-5.198, margin=-0.98)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": true, "wetlab_candidate": "no", "drugbank_abcg2_interacting": true, "substrate_disqualified": false, "final_disqualify_reasons": [ "UniProt/DrugBank ABCG2 relationship" ] }, "minocycline": { "role_tag": "other", "drug_class": "Tetracycline", "cid": 54675783, "fold_q141k_affinity": -5.374, "fold_wt_affinity": -5.562, "transport_affinity": -6.268, "chaperone_tier": "no", "fold_vs_transport_margin": -0.894, "q141k_vs_wt_selectivity": -0.188, "disqualify_reasons": [ "weak/indiscriminate (fold=-5.374, margin=-0.89)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "rifaximin": { "role_tag": "other", "drug_class": "Non-absorbed rifamycin", "cid": 6436173, "fold_q141k_affinity": -4.485, "fold_wt_affinity": -4.616, "transport_affinity": -7.035, "chaperone_tier": "no", "fold_vs_transport_margin": -2.55, "q141k_vs_wt_selectivity": -0.131, "disqualify_reasons": [ "strong ATP-site binding (transport=-7.035) without fold-selectivity (margin=-2.55)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "metaxalone": { "role_tag": "other", "drug_class": "Muscle relaxant", "cid": 15459, "fold_q141k_affinity": -5.162, "fold_wt_affinity": -4.617, "transport_affinity": -5.391, "chaperone_tier": "no", "fold_vs_transport_margin": -0.229, "q141k_vs_wt_selectivity": 0.545, "disqualify_reasons": [ "weak/indiscriminate (fold=-5.162, margin=-0.23)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "venetoclax": { "role_tag": "other", "drug_class": "BCL-2 inhibitor", "cid": 49846579, "fold_q141k_affinity": -4.716, "fold_wt_affinity": -6.209, "transport_affinity": -8.046, "chaperone_tier": "no", "fold_vs_transport_margin": -3.33, "q141k_vs_wt_selectivity": -1.493, "disqualify_reasons": [ "strong ATP-site binding (transport=-8.046) without fold-selectivity (margin=-3.33)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": true, "wetlab_candidate": "no", "drugbank_abcg2_interacting": true, "substrate_disqualified": false, "final_disqualify_reasons": [ "UniProt/DrugBank ABCG2 relationship" ] }, "dapansutrile": { "role_tag": "other", "drug_class": "NLRP3 inhibitor (investigational)", "cid": 12714644, "fold_q141k_affinity": -3.694, "fold_wt_affinity": -3.485, "transport_affinity": -4.194, "chaperone_tier": "no", "fold_vs_transport_margin": -0.5, "q141k_vs_wt_selectivity": 0.209, "disqualify_reasons": [ "weak/indiscriminate (fold=-3.694, margin=-0.50)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "mcc950": { "role_tag": "other", "drug_class": "NLRP3 inhibitor (research)", "cid": 9910393, "fold_q141k_affinity": -6.383, "fold_wt_affinity": -6.173, "transport_affinity": -7.321, "chaperone_tier": "no", "fold_vs_transport_margin": -0.938, "q141k_vs_wt_selectivity": 0.21, "disqualify_reasons": [ "strong ATP-site binding (transport=-7.321) without fold-selectivity (margin=-0.94)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "zileuton": { "role_tag": "other", "drug_class": "5-LOX inhibitor", "cid": 60490, "fold_q141k_affinity": -4.224, "fold_wt_affinity": -4.12, "transport_affinity": -5.654, "chaperone_tier": "no", "fold_vs_transport_margin": -1.43, "q141k_vs_wt_selectivity": 0.104, "disqualify_reasons": [ "weak/indiscriminate (fold=-4.224, margin=-1.43)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "avacopan": { "role_tag": "other", "drug_class": "C5aR1 antagonist", "cid": 49841217, "fold_q141k_affinity": -7.816, "fold_wt_affinity": -6.607, "transport_affinity": -7.54, "chaperone_tier": "no", "fold_vs_transport_margin": 0.276, "q141k_vs_wt_selectivity": 1.209, "disqualify_reasons": [ "strong ATP-site binding (transport=-7.54) without fold-selectivity (margin=0.28)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": false, "chembl_best_pchembl": null, "chembl_note": "No ABCG2 activity record was found in this bounded ChEMBL check. This does not establish absence of an ABCG2 substrate, inhibitor, or other transporter relationship. Avacopan has the strongest raw fold-site score (-7.82) but a +0.28 margin and did not reach the 'uncertain' docking tier.", "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "telaprevir": { "role_tag": "other", "drug_class": "Protease inhibitor (HCV)", "cid": 3010818, "fold_q141k_affinity": -5.413, "fold_wt_affinity": -6.418, "transport_affinity": -6.639, "chaperone_tier": "no", "fold_vs_transport_margin": -1.226, "q141k_vs_wt_selectivity": -1.005, "disqualify_reasons": [ "weak/indiscriminate (fold=-5.413, margin=-1.23)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "tideglusib": { "role_tag": "other", "drug_class": "GSK-3 inhibitor", "cid": 11313622, "fold_q141k_affinity": -5.366, "fold_wt_affinity": -5.476, "transport_affinity": -6.28, "chaperone_tier": "no", "fold_vs_transport_margin": -0.914, "q141k_vs_wt_selectivity": -0.11, "disqualify_reasons": [ "weak/indiscriminate (fold=-5.366, margin=-0.91)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "tolvaptan": { "role_tag": "other", "drug_class": "Vasopressin V2 antagonist", "cid": 216237, "fold_q141k_affinity": -4.189, "fold_wt_affinity": -4.333, "transport_affinity": -5.715, "chaperone_tier": "no", "fold_vs_transport_margin": -1.526, "q141k_vs_wt_selectivity": -0.144, "disqualify_reasons": [ "weak/indiscriminate (fold=-4.189, margin=-1.53)" ], "known_inhibitor_flag": false, "chembl_abcg2_empirical": null, "chembl_best_pchembl": null, "chembl_note": null, "final_known_abcg2": false, "wetlab_candidate": "no", "drugbank_abcg2_interacting": false, "substrate_disqualified": false, "final_disqualify_reasons": [] }, "novobiocin": { "role_tag": "abcg2_inhibitor", "drug_class": "n/a", "cid": 54675769, "fold_q141k_affinity": -6.361, "fold_wt_affinity": -5.46, "transport_affinity": -6.611, "chaperone_tier": "no", "fold_vs_transport_margin": -0.25, "q141k_vs_wt_selectivity": 0.901, "disqualify_reasons": [ "known/empirical ABCG2 inhibitor or substrate" ], "known_inhibitor_flag": true, "chembl_abcg2_empirical": true, "chembl_best_pchembl": 4.6, "chembl_note": "7 records, action_type INHIBITOR, IC50 25-85 uM (weak but documented ABCG2 inhibitor)", "final_known_abcg2": true, "wetlab_candidate": "no", "drugbank_abcg2_interacting": true, "substrate_disqualified": false, "final_disqualify_reasons": [ "curated ABCG2 inhibitor/substrate control", "ChEMBL ABCG2 activity", "UniProt/DrugBank ABCG2 relationship" ] } }, "_postprocessing": { "contract": "frozen docking + ChEMBL inhibition + UniProt/DrugBank relationship exclusion", "axis2a": "outputs/chembl_axis2.json", "axis2b": "outputs/drugbank_substrate_axis.json", "sensitivity": "outputs/sensitivity.json", "artifact_date": "2026-07-14" } }