Table 1.
Tanimoto similarity to clozapine using nine different RDKit encodings and their ability to inhibit clozapine transport (data extracted from [26]). A shaded cell means that the molecule was not judged to be in the “top 50” using that encoding.
| Drug | % Inhiclozapine Uptake | TS Atom Pair | TS Avalon | TS Feat Morgan | TS Layered | TS MACCS | TS Morgan | TS Pattern | TS RDKit | TS Torsion |
|---|---|---|---|---|---|---|---|---|---|---|
| Olanzapine | 41 | 0.68 | 0.47 | 0.55 | 0.77 | 0.8 | 0.53 | 0.81 | 0.74 | 0.66 |
| Chlorpromazine | 75 | 0.53 | - | 0.35 | - | 0.66 | 0.3 | 0.74 | - | 0.33 |
| Quetiapine | 65 | 0.51 | 0.57 | 0.42 | 0.78 | - | 0.35 | 0.8 | - | 0.48 |
| Prazosin | 94 | - | - | - | - | - | - | - | - | 0.37 |
| Lamotrigine | 26 | - | - | - | - | - | - | - | - | - |
| Indatraline | 35 | - | - | - | - | - | - | - | - | - |
| Veraapamil | 83 | - | - | - | - | - | - | - | - | - |
| Rhein | 39 | - | - | - | - | - | - | - | - | - |