Summary of Catalyst CYP3A4 pharmacophore features before and after permuting
| Model | Pharmacophore Features | Hypothesis: Null Energy Cost | Pharmacophore Fit (r) |
|---|---|---|---|
| 38 Substrates | 2HBA, 1HBD, 1H | 183.3–192.6 | .67 |
| Permuted 38 substrates (1) | 1HBA, 1HBD, 2H | 190.5–192.6 | .52 |
| Permuted 38 substrates (2) | 1HBA, 1HBD, 2H | 192.5–192.6 | .49 |
| 35 Substrates2-a | 2HBA, 1HBD, 1H | 170.9–177.9 | .67 |
Abbreviations: H, hydrophobe; HBA, hydrogen bond acceptor; HBD, hydrogen bond donor.
↵2-a Without carbamazepine, nifedipine, and testosterone.