Table 2. HINT Scores by Fragment and Interaction Type.
HINT
scorea |
||||||
---|---|---|---|---|---|---|
ring | ester |
|||||
compd | mode | HTOTAL | HHB + HAB | HHH | HAA + HBB | HHP |
1 | I | 492 | 858 | 711 | –499 | –1328 |
7a | I | 518 | 680 | 583 | –427 | –1048 |
7b | I | 363 | 1069 | 855 | –593 | –1681 |
7c | I | 321 | 766 | 833 | –478 | –1821 |
7d | II | 570 | 778 | 226 | –398 | –1169 |
7e | II | 626 | 781 | 225 | –364 | –1015 |
7f | II | 435 | 665 | 387 | –369 | –1046 |
7g | II | 589 | 812 | 284 | –341 | –868 |
7h | II | 557 | 549 | 268 | –336 | –1071 |
7i | II | 581 | 726 | 237 | –400 | –1027 |
7j | II | 650 | 375 | 213 | –236 | –634 |
7k | II | 596 | 847 | 196 | –403 | –755 |
7l | II | 587 | 827 | 494 | –240 | –924 |
Interaction types: favorable polar (hydrogen bond, HHB, and acid/base, HAB), hydrophobic (HHH), unfavorable polar (acid/acid, HAA, and base/base, HAB), and unfavorable hydrophobic polar (HHP).