Table 5. XP Descriptor Analysis for the Top Scoring Compounds (Listed by CID number) from the Glide XP Study for the PENG–R61 Structurea.
| ligand | G-score | LipoEvdW | PhobEnPairHB | H bond | electro | sitemap | low MW | rot penalties |
|---|---|---|---|---|---|---|---|---|
| 107602 | –19.4 | –3.9 | –5.9 | –6.1 | –3.0 | –0.5 | –0.3 | 0.2 |
| 56607984 | –19.3 | –3.7 | –5.9 | –6.1 | –3.0 | –0.5 | –0.3 | 0.2 |
| 103613 | –19.2 | –4.0 | –5.9 | –5.8 | –3.0 | –0.4 | –0.3 | 0.1 |
| 56613099 | –18.8 | –3.4 | –5.9 | –5.9 | –3.0 | –0.4 | –0.3 | 0.1 |
| 56627471 | –17.6 | –3.7 | –5.9 | –4.6 | –3.0 | –0.3 | –0.3 | 0.1 |
| 2349 | –17.3 | –3.4 | –5.9 | –4.6 | –3.0 | –0.2 | –0.4 | 0.2 |
a
All results are in kcal mol–1.