Table 3

Summary of sources of data used for building human hepatic CYP inhibitory pharmacophore, their features and fit to data using Catalyst

CYP2C9 Catalyst ModelNumber of Molecules in ModelInhibition RangeType of InhibitionPharmacophore FeaturesPharmacophore FitHypothesis– Null Energy Cost
13-a 93.5–94.3 μM K i 2 H, 1 HBD, 1 HBA0.9142.1–33.9
23-b 290.1–50 μM K i 1 H, 2 HBD, 1 HBA0.89118.2–130.5
33-c 1312.9–250 μMIC50 1 H, 2 HBA0.7159.9–47.9

H = hydrophobe; HBA = hydrogen bond acceptor; HBD = hydrogen bond donor.

  • 3-a  Data used for model construction from Table 1.

  • 3-b  Data used for model construction from Jones et al., 1996b.

  • 3-c  Data used for model construction from Morsman et al., 1995.