Table 2.
Examples of the types of hits identified from structure‐based virtual screening using published crystal structures
| Crystal structure (PDB ID) | Receptor conformation | Hit rate (actives/ligands tested) | Reference a |
|---|---|---|---|
| Adenosine A2A receptor (3EML) | Inactive | 41% (23/56) | (Katritch et al., 2010a) |
| β2‐adrenoceptor (2RH1) | Inactive | 24% (6/25) | (Kolb et al., 2009) |
| CXCR4 chemokine receptor (3ODU) | Inactive | 17% (4/23) | (Mysinger et al., 2012b) |
| Dopamine D3 receptor (3PBL) | Inactive | 20% (5/20) | (Carlsson et al., 2011) |
| Histamine H1 receptor (3RZE) | Inactive | 73% (19/26)b | (de Graaf et al., 2011) |
| κ‐opioid receptor (4DJH) | Inactive | 18% (4/22) (one agonist identified) | (Negri et al., 2013) |
| M3 muscarinic ACh receptor (4DAJ) | Inactive | 50% (8/16) (one partial agonist identified) | (Kruse et al., 2013) |
| Adenosine A2A receptor (2YDO and 2YDV) | Active‐like | 45% (9/20) (No agonists identified) | (Rodriguez et al., 2015) |
| 5‐HT1B receptor (4IAQ) | Active‐like | 50% (11/22) [three agonists identified (five tested)] | (Rodriguez et al., 2014) |
| β2‐adrenoceptor (2RH1) | Full active | 27% (6/22) (only agonists identified) | (Weiss et al., 2013) |
a
For a more comprehensive table of SBDD using published crystal structures, see Andrews et al. (2014).
b
Fragments (<22 heavy atoms) were screened.