Summarizes the effects of docking-score consensus levels on docked poses counts. Obviously, consensus levels of at least 8 and 9 diminished (rather than augmented) the count of docked poses below the original count of training and testing compounds (i.e., 314 ligands). Therefore, we decided to exclude these two levels of consensus scoring from subsequent machine learning studies.
| Count of docked poses (corresponding count of compounds in brackets) | ||||||||
|---|---|---|---|---|---|---|---|---|
| Level of consensus score | Training | Testing | ||||||
| Actives | Inter-mediate | Inactives | Total | Actives | Inter-mediate | Inactives | Total | |
| ≥1 | 7637(91) | 4303(73) | 4377(85) | 16 317(249) | 1792(22) | 1134 (18) | 1091(21) | 4017(61) |
| ≥2 | 5854(88) | 2967(72) | 3243(81) | 12 064 (241) | 1347(21) | 742(18) | 720(21) | 2809(60) |
| ≥3 | 4453(88) | 2335(72) | 2240(76) | 9028(236) | 1065(21) | 563 (17) | 740 (20) | 2368 (58) |
| ≥4 | 3815(88) | 1896(70) | 1970(75) | 7681(233) | 918(21) | 485(18) | 472(19) | 1875(58) |
| ≥5 | 3114(88) | 1460(71) | 1364(68) | 5938(227) | 740(21) | 336(17) | 418(18) | 1494(56) |
| ≥6 | 2236(87) | 910(64) | 782(56) | 3928(207) | 519(21) | 195(16) | 243(14) | 957(51) |
| ≥7 | 831(86) | 313(49) | 284(46) | 1428(181) | 206(22) | 78(13) | 57(11) | 341(46) |
| ≥8 | 59(37) | 32(10) | 25(9) | 116(56) | 15 (9) | 7(3) | 3(2) | 25 (14) |
| ≥9 | 12(12) | 4(3) | 3(3) | 19(18) | 3(2) | 1(1) | 1(1) | 5 (4) |