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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%)