. 2026 Aug 14;66(17):11361–11376. doi: 10.1021/acs.jcim.6c01299

2. Predicted pIC₅₀ Values of FDA-Approved Compounds Obtained by ML Method with Venetoclax as the Reference Molecule, along with Their 3-Replicate Average MM/GBSA Scores, CNN Affinity Scores, Anticancer Activity Scores, and Ligand Efficiency Statistics.

compound	predicted pIC₅₀	average MM/GBSA (kcal/mol)	CNN affinity	anticancer activity score	ligand efficiency (kcal/mol)
Venetoclax	9.08	–132.14	9.33	0.72	–2.17
Lanraplenib	9.11	–70.49	6.82	0.66	–2.14
Trazodone	9.1	–62.29	6.72	0.82	–2.40
Cobimetinib	9.46	–58.34	7.59	0.63	–1.94
Clozapine N-oxide	9.09	–57.06	6.92	0.45	–2.38
Hexetidine	9.64	–54.96	6.67	0.27	–2.29
Buspirone	9.62	–54.39	7.19	0.82	–1.94
Tosufloxacin	9.16	–48	6.89	0.07	–1.66
Piperaquine	10.06	–41.91	7.96	0.68	–1.13
Baricitinib	9.33	–37.12	6.59	0.8	–1.43
Vildagliptin	9.09	–27.99	6.54	0.31	–1.27

2. Predicted pIC50 Values of FDA-Approved Compounds Obtained by ML Method with Venetoclax as the Reference Molecule, along with Their 3-Replicate Average MM/GBSA Scores, CNN Affinity Scores, Anticancer Activity Scores, and Ligand Efficiency Statistics.