Compound,Class,benchmark_group,label,exclusion_or_inclusion_rationale,swiss_found,protox_found,safety_score_raw_protox,adme_score,liability_score_raw,liability_score_curated,SWAN_BestNode_raw,SWAN_BestNode_curated_liability,curated_chronic_toxicity_flag,curated_genotoxic_hepatotoxicity_flag,curated_hepatotoxicity_flag,curated_nephrotoxicity_flag,n_curated_flags
Ixabepilone,Positive Control,Positive,1,Optimized epothilone-derived oncology scaffold with favorable preliminary SWAN-MPO balance.,,,0.8944271909999159,0.9946914101612708,1.0,1.0,0.9711992542599968,0.9711992542599968,0,0,0,0,0
Topotecan,Positive Control,Positive,1,Optimized camptothecin derivative with compact structure and improved translational profile relative to parent camptothecin.,,,0.4,1.0,1.0,1.0,0.7952707287670506,0.7952707287670506,0,0,0,0,0
Omacetaxine,Positive Control,Positive,1,Compact plant-alkaloid-derived oncology scaffold suitable for safety-first translational benchmark.,,,0.4,0.968935808133207,1.0,1.0,0.7890213399590614,0.7890213399590614,0,0,0,0,0
Etoposide,Positive Control,Positive,1,Podophyllotoxin-derived oncology scaffold engineered for improved clinical utility relative to parent scaffold.,,,0.4,0.8750574501755378,1.0,1.0,0.769173192262506,0.769173192262506,0,0,0,0,0
Teniposide,Positive Control,Positive,1,Podophyllotoxin-derived analogue paired with etoposide to test structural and ADME sensitivity.,,,0.4,0.7275932826917108,1.0,1.0,0.7344921660618889,0.7344921660618889,0,0,0,0,0
Midostaurin,Positive Control,Positive,1,Staurosporine-derived kinase-relevant oncology scaffold and strong fit for safety-weighted translational optimization claim.,True,True,0.6,0.7979983596384226,0.2154434690031884,0.4641588833612779,0.5667240531954518,0.6866018652563893,0,0,0,0,0
Usnic_acid,Negative Control,Negative,0,Lichen natural product with documented hepatotoxicity and useful model-blind-spot challenge.,,,0.6928203230275509,1.0,1.0,0.1,0.9123367196696422,0.5130446399588428,1,0,1,0,2
Aristolochic_acid_I,Negative Control,Negative,0,Plant natural-product nephrotoxic/carcinogenic anchor.,,,0.565685424949238,1.0,1.0,0.1,0.8672488792828035,0.4876898840457368,1,1,0,1,3
Geldanamycin,Negative Control,Negative,0,Natural-product Hsp90 affinity-trap with documented hepatotoxic/developability limitation.,True,True,0.6,0.8853536419370839,1.0,0.1,0.8537230497235849,0.4800837511271071,1,0,1,0,2
Senecionine,Negative Control,Negative,0,Pyrrolizidine alkaloid requiring curated chronic/genotoxic hepatotoxicity sensitivity flag.,,,0.4898979485566356,1.0,1.0,0.1,0.8366164607011487,0.4704640091867436,1,1,1,0,3
Lasiocarpine,Negative Control,Negative,0,Pyrrolizidine alkaloid requiring curated chronic/genotoxic hepatotoxicity sensitivity flag.,,,0.4898979485566356,1.0,1.0,0.1,0.8331933362741585,0.4685390448601784,1,1,1,0,3
Retrorsine,Negative Control,Negative,0,Pyrrolizidine alkaloid requiring curated chronic/genotoxic hepatotoxicity sensitivity flag.,,,0.3464101615137754,1.0,1.0,0.1,0.7671806770745353,0.4314173986065234,1,1,1,0,3
Monocrotaline,Negative Control,Negative,0,Pyrrolizidine alkaloid with hepatotoxic/pulmonary vascular toxicity; curated chronic toxicity sensitivity flag required.,,,0.3464101615137754,0.9194333309340712,1.0,0.1,0.7512382920633979,0.4224523366926656,1,1,1,0,3
Illudin_S,Negative Control,Negative,0,"Natural-product toxic/narrow-therapeutic-window anchor; include only if SwissADME, ProTox, ligand prep, and docking are clean.",True,True,0.0894427190999916,1.0,1.0,0.1,0.5468727057042106,0.3075291220361375,1,0,0,0,1
Aflatoxin_B1,Negative Control,Negative,0,Canonical fungal natural-product hepatotoxic/carcinogenic anchor.,,,0.0774596669241483,1.0,1.0,0.1,0.5275564125014254,0.296666772118718,1,1,1,0,3
