Table 3.
Predictions from docking screens confirmed by crystallography but with insufficient information to assess whether virtual screening really works for the right reasons.
| Target | Docking program | Lead inhibitor IC50, µM |
MWT of lead |
Screening Database / Size |
Further optimization reported? Best ligand? (IC50 µM) |
|---|---|---|---|---|---|
| AICAR transformylase [41] | AutoDock | 7.1 | 492 | NCI/1990 | Y / 1.4 |
| Aldose reductase [39, 40] | FlexX | 2.4 | 276 | 1261 | Y / 0.53 |
| Carbonic anhydrase II [38] | FlexX | 0.0006 | 285 | 90,000 | Y |
| CDK4 [73] | LEGEND/SEEDS | 44 | 390 | custom | Y / 0.042 |
| Chitinase [36] | LIGTOR | 4.8 | 386 | 50,193 | N |
| Chk1 kinase [37] | rDock | 13.4 | 404 | 700,000 | N |
| Factor Xa [74] | MCSS/CAVEAT | 48 | 436 | custom | N |
| Neutrophil Elastase [75] | 632 | N | |||
| Pim-1 kinase [63] | Glide | 0.091 | 327 | 700,000 | N |
| SARS coronavirus main protease [35] | GOLD | ~10 | 459 | 58,855 | Y |
| Trypsin [33] | 100 | 236 | ~50,000 | N | |
| Thymidylate synthase [34] | DOCK 3.5 | 65 | ACD / 153,000 | Y / 1.3 | |
| PNP [23] | GOLD | 18.9 | 300,000 | N |