Table 2.
Best EF1% values reached by the various consensus models developed using the PLANTS 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 reached by single scoring functions.
| Number of Variables |
Without Spaces | Isomeric Space | Binding Space | Both Spaces Merged | Both Spaces Joint | Mean |
|---|---|---|---|---|---|---|
| pIC50 > 5 | ||||||
| 1 | 7.1 | 9.0 (27%) a | 9.0 (27%) a) | 10.1 (41%) a | 9.0 (27%) a | 8.9 |
| 2 | 10.3 | 10.3 (0%) | 10.3 (0%) | 11.3 (10%) | 10.3 (0%) | 10.5 (18%) b |
| 3 | 10.3 | 11.8 (14%) | 10.3 (0%) | 11.3 (10%) | 11.3 (15%) | 11.1 (24%) b |
| 4 | 10.7 | 11.8 (10%) | 10.7 (0%) | 12.2 (14%) | 11.6 (10%) | 11.4 (28%) b |
| 5 | 10.7 | 11.8 (10%) | 11.6 (8%) | 13.0 (22%) | 12.0 (12%) | 11.8 (33%) b |
| Mean | 9.8 | 10.9 (11%) | 10.4 (5%) | 11.6 (18%) | 11.0 (12%) | 10.7 (20%) b |
| pIC50 > 6 | ||||||
| 1 | 9.4 | 10.9 (16%) | 9.4 (0%) | 9.4 (0%) | 10.9 (16%) | 10.0 |
| 2 | 13.4 | 14.1 (5%) | 13.4 (0%) | 14.6 (8%) | 14.1 (5%) | 13.8 (38%) |
| 3 | 13.4 | 15.1 (12%) | 13.4 (0%) | 15.6 (16%) | 16.7 (24%) | 14.8 (48%) |
| 4 | 14.1 | 15.1 (7%) | 18.2 (29%) | 17.2 (21%) | 18.2 (29%) | 16.6 (66%) |
| 5 | 14.1 | 15.1 (7%) | 18.2 (29%) | 18.2 (29%) | 18.2 (29%) | 16.8 (68%) |
| Mean | 12.9 | 14.6 (9%) | 15.3 (13%) | 15.9 (16%) | 16.0 (20%) | 14.4 (43%) |
a Here and in the following rows, the performance enhancements are computed in respect to the first column reporting the EF1% values obtained without including space parameters to assess the beneficial role of the inclusion of these parameters and their combinations. The same holds for pIC50 > 6 and Tables 4, 6, and 8. b In the last column, the enhancements are computed with respect to the average value obtained by the single scoring functions to evaluate the average effect of the consensus models. The same holds for pIC50 > 6 and Tables 4, 6, and 8.