Table 1.
Analysis and comparison of pharmacophore model features.
| No. | Feature name | ID | Count | Statistical frequency (%) | Structure-based pharmacophore model | Related amino acid residues |
|---|---|---|---|---|---|---|
| 1 | HBA-F 1 | A1 | 1 | 7 | ||
| 2 | HBA-F 2 | A2 | 1 | 7 | ||
| 3 | HBD 1 | D1 | 11 | 79 | ✓ | H21, D296, I297 |
| 4 | HBD 2 | D2 | 9 | 64 | ✓ | H24, D296, I297 |
| 5 | HBD 3 | D3 | 2 | 14 | ||
| 6 | HBD 4 | D4 | 1 | 7 | ||
| 7 | HBD 5 | D5 | 1 | 7 | ||
| 8 | HBD 6 | D6 | 1 | 7 | ||
| 9 | HBD 7 | D7 | 1 | 7 | ||
| 10 | HBD 8 | D8 | 1 | 7 | ||
| 11 | Hydrophobic 1 | H1 | 12 | 86 | ✓ | V326, M333 |
| 12 | Hydrophobic 2 | H2 | 10 | 71 | ✓ | A12, L13, P257, Y260 |
| 13 | Hydrophobic 3 | H3 | 9 | 64 | ✓ | W253 |
| 14 | Hydrophobic 4 | H4 | 5 | 36 | ||
| 15 | Hydrophobic 5 | H5 | 2 | 14 | ||
| 16 | Hydrophobic 6 | H6 | 1 | 7 | ||
| 17 | Positive ionizable 1 | Pos1 | 9 | 64 | ✓ | D296, Y325 |
| 18 | Positive ionizable 1 | Pos1 | 2 | 14 | ||
| 19 | Negative ionizable | Neg | 1 | 7 |