Table 1 ∣.
Some recent large-scale docking campaigns
| Screen target | Library size/type | Best hit | Docking rank | Docking program | Computing time | Hit rate (hits/ molecules tested) |
|---|---|---|---|---|---|---|
| D4 dopamine receptors12,37 | 138 million (make-on-demand) | ZINC621433144 EC50 = 180 pM
|
Top 0.07% | DOCK3.7 | 4.2 × 104 core h (1 s/molecule) | 24% (58/238) |
| 600,000 (in-stock) | Compound 9 EC50 = 213 nM
|
Top 0.33% | DOCK3.7 | Not reported | 20% (2/10) | |
| AmpC β-lactamase12,119 | 99 million (make-on-demand) | ZINC339204163 Ki = 1.3 μM
|
Top 0.00001% | DOCK3.779 | 4.1 × 104 core h | 11% (5/44) |
| 69,000 (HTS library) | Compound 3 Ki = 37 μM
|
Not reported | DOCK3.5120 | Not reported | 12.5% (2/16) | |
| MT1 Melatonin receptor13 | 150 million (make-on-demand) | ZINC442850041 EC50 = 470 pM
|
Top 0.005% | DOCK3.779 | 45,020 core h | 39% (15/38) |
| KEAP114 | 1 billion (make-on-demand) | iKeap1 Kd = 114 nM
|
Top 0.0001% | QuickVina 2121 (initial screen) Smina Vinardo122 and AutoDock Vina23 (secondary screen) | 30 s/molecule | 11.7% (69/590) |
| A2 adenosine receptor38 | 4 million (commercially available) | Compound 9 Ki = 32 nM
|
Within top 0.05% | ICM docking and Screening123 | 30 s/molecule | 41% (23/56) |
| HisG124 | 500,000 (commercially available) | Compound 4 Ki = 2 μM
|
Within top 0.2% | GOLD125 (initial screen) FLEXX24 (secondary screen of top 1%) | ~60 h on 350 networked PCs | 14% (7/50) |
| Dipeptidyl peptidase IV (DPP4)126 | 190,000 (commercially available) | Compound 1 IC50 = 5.77 μM
|
Within top 0.05% | GLIDE25 (initial screen) AutoDock426 (secondary screen of top 2%) | Not reported | 15% (15/99) |
Docking rank indicates how highly ranked the best hit was among all virtually screened compounds. Hit rate denotes the fraction of docking hits confirmed in physical experiments.