Table 1.
Selected Examples of Ligand Discovery by Molecular Docking
| Target | hit rate (actives/tested) | best hit (µM)a | structure determined? | biology investigated? |
|---|---|---|---|---|
| Carbonic anhydrase II203 | 0.0008 | yes | ||
| H1 histamine GPCR204 | 73% (19/26) | 0.006 | yes | |
| β2 adrenergic49,205 | 24% (6/25) | 0.009 | yes | |
| A2a adenosine GPCR206 | 45% (9/20) | 0.015 | ||
| SLC1A5207 | 50% (7/14) | 0.02 | cell culture | |
| A2a adenosine GPCR208,209 | 41% (23/56) | 0.032 | ||
| PTPσ210 | 4.7% (7/147) | 0.1 | ||
| CD40-TRAF6211 | 4.5% (7/150) | 0.1 | mouse | |
| DDX3 helicase212 | 40% (10/25) | 0.2 | ||
| dopamine D3 GPCR X-ray213 | 20% (5/25) | 0.3 | yes | |
| dopamine D3 GPCR model213 | 23% (6/26) | 0.2 | yes | |
| LSD1214 | 7% (9/121) | 0.2 | cell culture | |
| MELK215 | 19% (3/16) | 0.37 | ||
| NQO2216 | 14% (35/250) | 0.4 | yes | mouse |
| NRPs217 | 0.2% (56/3000) | 0.6 | mouse | |
| P38 MAPK218 | 6% (6/98) | 0.7 | ||
| NEDD8185 | 37% (3/8) | 0.85 | ||
| PA-Nter219 | 20% (3/15) | 0.94 | influenza virus | |
| G4220 | 16.6% (3/18) | 1 | cell culture | |
| DYRK1A221 | 3.5% (6/168) | 1.5 | cell culture | |
| GLR222 | 8.5% (2/23) | 1.9 | cells/functional | |
| Crm1223 | 8% (33/402) | 2 | ||
| HCoV-OC43224 | 12% (1/8) | 2 | yes | |
| HisG225 | 14% (7/50) | 2 | Mycobacterium | |
| AR226 | 11% (1/9) | 2.7 | cell culture | |
| cruzain227 | 52% (12/23) | 3 | trypanosomes | |
| VHZP228 | 5% (7/142) | 3.5 | ||
| SET7229 | 5% (7/127) | 4.9 | ||
| GPB230 | 57% (4/7) | 5 | yes | hepatocytes |
| DPP-IV231 | 15% (15/99) | 5 | ||
| 11β-HSD1232 | 10% (4/39) | 5.3 | ||
| RSV233 | 66% (20/30) | 6 | ||
| PDK1234 | 20% (3/15) | 8 | yes | |
| TGT235 | 50% (3/6) | 8.3a | yes | |
| EGFR ED236 | 13% (14/109) | 10 | cell culture | |
| PKR1237 | 10% (1/10) | 10 | mouse | |
| mGlu1238 | 14% (5/35) | 10.2 | ||
| 3CLpro239 | 4% (3/74) | 11 | ||
| BRD4(1)240 | 3.2% (5/153) | 13 | yes | |
| RSV241 | 10% (5/50) | 20 | yes | virus |
| AmpC β-lactamase47 | 5% (3/5) | 26a | yes | |
| CDK426 | 5% (18/382) | 0.04 | yes | |
| HIVgp41135 | 1.7% (2/120) | 56 | cell fusion | |
| CcP W191G cavity242 | 94%(15/16) | 20a | yes | |
| CcP W191G/gateless cavity243 | 60% (9/15) | 7a | yes | |
| T4 lysozyme L99A cavity244 | 100% (7/7) | 56a | yes | |
| L99A/M102Q cavity245 | 70% (23/33) | NDb | yes | |
| L99A/M102H cavity53 | 74% (21/29) | 3a | yes | |
| DPP-IV246 | 50% (3/6) | 0.72 | rat | |
| MOR42-3247 | 55% (22/40) | 100a | frog | |
| TLR2248 | 20% (1/5) | 11 | cell culture | |
| pgMDD249 | 36% (4/11) | 157a | cell culture | |
| RSK kinase (covalent)175 | 62% (5/8) | 0.43 | yes | cell culture |
| iNOS250 | 12.5% (1/8) | 2.5 | zebrafish |
a
Fragment docking.
b
ND = not determined (binding, no Kd values).