Table 1. XP Descriptor Analysis from the Glide XP Fragment Decomposition Scoring Function for Perfect Penicillina.
| fragment | G- score | LipoEvdW | PhobEnPairHB | H bond | electro | sitemap | low MW | penalties | expos penal | rot penal |
|---|---|---|---|---|---|---|---|---|---|---|
| lactam unit | –14.8 | –1.3 | –2.0 | –4.6 | –6.3 | –0.2 | –0.5 | 0.0 | 0.0 | 0.0 |
| carboxylate 2 | –5.3 | 0.0 | 0.0 | –2.8 | –2.0 | 0.0 | –0.5 | 0.0 | 0.0 | 0.0 |
| N4H3+ | –3.4 | 0.3 | 0.0 | 0.0 | –3.2 | 0.0 | –0.5 | 0.0 | 0.0 | 0.0 |
| carbonyl 3/N3 amide | –2.6 | 0.0 | 0.0 | –1.3 | –0.7 | 0.0 | –0.5 | 0.0 | 0.0 | 0.0 |
| PPEN butyl chain | –0.2 | –1.1 | 0.0 | 0.0 | 0.0 | 0.0 | –0.5 | 0.0 | 0.2 | 1.1 |
| carbonyl 2/N2 amide | –3.1 | –0.2 | 0.0 | –1.7 | –0.7 | –0.2 | –0.5 | 0.0 | 0.2 | 0.0 |
a
All results are in kcal mol–1.