Table 4. Docking results and enrichment factors for the chEMBL hH4R antagonists (external data set) and the focused library data sets.
Filtering Method: | Data set: | Verification Set | Focused Library | ||
chEMBL Ligands | Random Set | Focused Set | Random Set | ||
Two EE clusters+Distance score = {1,2} | Compounds Passed (%) | 62.9 | 4.3 | 24.1 | 4.4 |
Enrichment factor | 14.6 | 5.5 | |||
Two EE clusters+Distance score = 2 | Compounds Passed (%) | 14.8 | 0.9 | 7.7 | 0.7 |
Enrichment factor | 16.4 | 11 |
Percent represents the fraction of total docked compounds which passed each filter. For enrichment calculations sub-sampling was used and the mean enrichment factors of the sampled groups are given.