Table 2.
KB-V1 pharmacophore site matches for compounds examined, and the site feature combinations for which they satisfy selectivity for KB-V1 cells. Setting a minimal requirement for matching, such as AH1X satisfies all compounds listed, but cannot discriminate between compounds that do and do not demonstrate selectivity for KB-V1 cells, while setting all seven sites misses some compounds with KB-V1 selective activity. The AH1H2X and AH1H2R2X site combinations both predict for all KB-V1 selective compounds, though each with one false positive. The QSAR model correctly predicts the selectivity of 11 of 12 compounds listed, though it performs less well at predicting by how much a compound will select for KB-V1.
| Compound | Pharmacophore Site Matches | Fold Selectivity | >1 Fold Selectivity | ||||||
|---|---|---|---|---|---|---|---|---|---|
| AH1X | AH1H2X | AH1H2R2X | AH1H2R1R2X | AH1H2H3R1R2X | Experimental | Calculated | Experimental | Calculated | |
| Compound 1 | x | x | x | x | x | 7.6 | 7.4 | Yes | Yes |
| Compound 6 | x | x | x | x | x | 4.3 | 2.2 | Yes | Yes |
| Compound 18 | x | x | x | x | x | 3.6 | 2.6 | Yes | Yes |
| Compound 19 | x | x | x | x | x | 2.1 | 2.0 | Yes | Yes |
| Compound 21 | x | x | x | x | x | 2.3 | 3.1 | Yes | Yes |
| Compound 23 | x | x | x | x | x | 1.4 | 1.8 | Yes | Yes |
| Compound 4 | x | x | x | x | 7.1 | 5.4 | Yes | Yes | |
| Compound 7 | x | x | x | x | 1.4 | 2.6 | Yes | Yes | |
| Compound 3 | x | x | 1.3 | 0.9 | Yes | No | |||
| Compound 24 | x | x | 0.5 | 1.0 | No | No | |||
| Compound 9 | x | 0.9 | 0.4 | No | No | ||||
| Compound 10 | x | 0.2 | 0.2 | No | No | ||||