Table 4.
Best EF1% values reached by the various consensus models developed using the Fred results plus the relative average values and the corresponding performance enhancements in percentage values. As described under Methods, the consensus equations were generated by linearly combining from two to five docking scores. The EF1% values referring to one variable correspond to the performances of single scoring functions.
| Number of Variables |
Without Spaces | Isomeric Space | Binding Space | Both Spaces Merged | Both Space Joint | Mean |
|---|---|---|---|---|---|---|
| pIC50 > 5 | ||||||
| 1 | 13.7 | 14.9 (9%) | 15.1 (11%) | 16.6 (21%) | 15.1 (11%) | 15.1 |
| 2 | 14.9 | 15.1 (2%) | 16.3 (10%) | 16.6 (11%) | 17.1 (15%) | 16.0 (6%) |
| 3 | 16.1 | 16.3 (1%) | 16.6 (3%) | 17.3 (8%) | 17.6 (9%) | 16.8 (11%) |
| 4 | 16.1 | 16.3 (1%) | 16.6 (3%) | 17.3 (8%) | 17.6 (9%) | 16.8 (11%) |
| 5 | 16.1 | 16.3 (1%) | 16.6 (5%) | 17.3 (8%) | 17.6 (9%) | 16.8 (11%) |
| Mean | 15.4 | 15.8 (3%) | 16.3 (6%) | 17.0 (11%) | 17.0 (11%) | 16.3 (8%) |
| pIC50 > 6 | ||||||
| 1 | 24.7 | 24.7 (0%) | 24.7 (0%) | 24.7 (0%) | 24.7 (0%) | 24.7 |
| 2 | 25.4 | 25.4 (0%) | 25.4 (0%) | 25.4 (0%) | 25.4 (0%) | 25.4 (3%) |
| 3 | 25.4 | 25.4 (0%) | 25.4 (0%) | 26.9 (6%) | 27.6 (9%) | 26.2 (6%) |
| 4 | 25.4 | 25.4 (0%) | 26.9 (6%) | 26.9 (6%) | 27.6 (9%) | 26.4 (7%) |
| 5 | 25.4 | 25.4 (0%) | 27.6 (9%) | 27.6 (9%) | 27.6 (9%) | 26.7 (8%) |
| Mean | 25.3 | 25.3 (0%) | 26.0 (3%) | 26.3 (4%) | 26.6 (5%) | 25.9 (5%) |