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Table 3 The number of product molecules generated during CYP3A4 inhibition optimization

From: Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process

Molecule Generated Kept Hits Effectiveness
Permethrin 769 (101) 521 (86) 141 (9) 27% (10%)
Hexestrol 446 (39) 109 (11) 57 (8) 52% (73%)
alpha-Naphthoflavone 375 (64) 107 (23) 46 (7) 43% (30%)
Propidium 756 (110) 615 (96) 146 (1) 24% (1%)
Bithionol 103 (18) 39 (2) 19 (1) 49% (50%)
Dequalinium 519 (74) 487 (72) 96 (0) 20% (0%)
Oxiconazole 552 (73) 397 (47) 62 (0) 16% (0%)
Lercanidipine 1073 (148) 1037 (148) 175 (0) 17% (0%)