Table 3

Summary of permuted Catalyst CYP3A4 hypotheses

CYPPermuted Hypothesis 1Permuted Hypothesis 2
Pharmacophore featuresHypothesis–null energy costPharmacophore fit (r)Pharmacophore featuresHypothesis–null energy costPharmacophore fit (r)
3A43-a 1 HBA, 1 HBD, 1 H69.9–70.40.822 HBA, 3 H69.1–70.40.81
3A43-b 1 HBA, 2 HBD, 1 H145.5–149.70.752 HBA, 1 HBD, 1 H140.9–149.70.80
3A43-c 2 HBA, 1 HBD, 1 H104.6–110.10.862 HBA, 1 HBD, 1 H95.6–110.80.92

  • H, hydrophobe; HBA, hydrogen bond acceptor; HBD, hydrogen bond donor.

  • ↵3-a Present study.

  • ↵3-b Pichard et al. (1996, 1990).

  • ↵3-c Zhao et al. (1997).