Table 1.
Predictions from docking screens confirmed by experiment, 2004–2008.
| Target | Docking program | Lead inhibitor IC50, µM |
Year |
|---|---|---|---|
| AChE [48] | ADAM&EVE | 0.6 | 2004 |
| AdoMetDC [49] | Glide | 12 | 2007 |
| AHAS [50] | DOCK 4/AutoDock | 15.2 | 2007 |
| AICAR transformylase [41] | AutoDock | 11.6 | 2004 |
| AICAR transformylase [42] | AutoDock | 0.6 | 2004 |
| Aldose reductase [40] | N/A | 0.53 | 2007 |
| CCP cavity site [27, 51] | DOCK 3.5 | 20 | 2006 |
| CDC25 phosphatase [52] | FRED/Surflex/Lig andFit | 13 | 2008 |
| CDK [53] | 2004 | ||
| CDK2 [54] | QXP | 0.8 | 2006 |
| Chitinase [36] | LIGTOR | 24.8 | 2006 |
| Chk1 kinase [37] | rDock | 13.4 | 2006 |
| Cyclophilin A [55] | LD1.0 | 0.25 | 2006 |
| DNA gyrase [56] | DOCK 5 | 50 | 2007 |
| EphB4 [57] | DAIM-SEED-FFLD | 1.5 | 2008 |
| FFAR1 [58] | Glide | 3.6 | 2008 |
| Histamine H4 [59] | FlexX | 95.8 | 2008 |
| Human Pregnane X [60] | Surflex | 0.049 | 2007 |
| Integrin αvβ3 [61] | DOCK 4 | 33.5 | 2006 |
| Lysozyme cavity site [25] | DOCK 3.5 | 56 | 2006 |
| Lysozyme cavity sites [24] | DOCK 3.5 / MM-GBSA | N/A | 2008 |
| MCH-R1 [62] | ICM | 7.5 | 2008 |
| Pim-1 kinase [63] | Glide | 0.091 | 2008 |
| PNP [23] | GOLD | 18.9 | 2007 |
| PPAR-γ [64] | Glide/IFD | 2.9 | 2008 |
| SARS coronavirus main protease [35] | GOLD | N/A | 2006 |
| Tm0936 [30] | DOCK 3.5 | 44 (Kd) | 2007 |
| TRH-R1/TRH-R2 [65] | FlexX | 0.29 | 2008 |
| β2-adrenergic receptor [66] | DOCK 3 | 0.009 | 2009 |
| β-lactamase [31] | DOCK 3 | 140 | 2008 |
| β-secretase [67] | DAIM-SEED-FFLD | >25 | 2006 |
| β-secretase [68] | DAIM-SEED-FFLD | 7.1 | 2005 |
| HSP90 [43] | rDock | N/A | 2005 |
| SHP2 [69] | DOCK | 100 | 2008 |
| Al-2 quorum sensing [70] | DOCK 5 | 35 | 2008 |
| Anthrax edema factor [71] | HINT/AutoDock | 1.7 | 2008 |
| hPRMT1 [72] | GOLD | 12 | 2008 |