Table 5.
Comparison of ensemble 1% results with average of 4% results for Crystal, MD and REMD studies of AR, HIV-1 protease and CDK2
| Count of Active Ligands | Enrichment Factor | Diversity of Actives | |||||
|---|---|---|---|---|---|---|---|
| System | Ensemble 1%a | Average 4%b | Ensemble 1%c | Average 4%d | Ensemble 1%e | Average 4%f | |
| AR | Crystal | 39 | 29 | 13 | 9.7 | 4 | 3.5 |
| MD | 25 | 27 | 8.5 | 9.0 | 3 | 2.3 | |
| REMD | 20 | 29 | 6.8 | 9.7 | 2 | 2.3 | |
| HIV | Crystal | 13 | 10.3 | 6.3 | 4.9 | 6 | 5.0 |
| MD | 10 | 10.3 | 4.8 | 4.9 | 2 | 4.0 | |
| REMD | 13 | 10.5 | 6.3 | 5.0 | 5 | 3.5 | |
| CDK2 | Crystal | 18 | 12 | 9.1 | 6.3 | 11 | 7.0 |
| MD | 12 | 7.8 | 6.1 | 3.9 | 8 | 5.3 | |
| REMD | 12 | 7.5 | 6.1 | 3.8 | 8 | 5.5 | |
a
Count of unique active ligands from all 4 Structures at the 1% level
b
Average of active ligand count for the 4 Structures at the 4% level
c
EF computed using the count of unique active ligands from all 4 structures at the 1% level
d
Average of the EF computed at the 4% level for each structure
e
Diversity computed using the unique active ligands from all 4 structures at the 1% level
f
Average of the Diversity computed at the 4% level for each structure