TABLE 5.
Pharmacophoric features for each compound of the training set and their TI (Tanimoto Index) similarity values in relation to Roc-A (pivot molecule). Additional matrix showing pearson’s correlation (p) values in between pharmacophoric features and TI values.
| Compound | F | SF | Aro | Acc | TI |
|---|---|---|---|---|---|
| Roc-A | 17 | 15 | 3 | 7 | 1.000000 |
| 2 | 20 | 17 | 3 | 8 | 0.946588 |
| 3 | 18 | 16 | 3 | 8 | 0.852853 |
| 4 | 20 | 17 | 3 | 9 | 0.816619 |
| 5 | 18 | 17 | 3 | 9 | 0.811429 |
| 6 | 20 | 18 | 3 | 9 | 0.800562 |
| 7 | 19 | 17 | 4 | 9 | 0.786885 |
| 8 | 21 | 17 | 3 | 9 | 0.772989 |
| 9 | 22 | 18 | 3 | 9 | 0.769886 |
| 10 | 18 | 17 | 4 | 10 | 0.751958 |
| 11 | 22 | 20 | 3 | 9 | 0.749311 |
| 12 | 17 | 15 | 4 | 7 | 0.748588 |
| 13 | 19 | 18 | 4 | 10 | 0.741026 |
| 14 | 21 | 20 | 4 | 9 | 0.722222 |
| 15 | 21 | 19 | 3 | 9 | 0.693431 |
| SF | 0.813 | — | — | — | — |
| ARO | −0.319 | 0.000 | — | — | — |
| ACC | 0.438 | 0.624 | 0.221 | — | — |
| TI | −0.410 | −0.591 | −0.422 | −0.602 | — |
F, number of features; SF, spatial features; Aro, aromatic groups; Acc, acceptor groups; TI, tanimoto index.