Table 1.
Examples of docking campaigns for the discovery of G protein-coupled receptors ligands.
| Year/Reference | Target | Method 1 | PDB Code | Known Active Ligand (s) | Receptor Models (Initial/Final) | Screened Compounds | Hit Rate (Hit/Tested) |
|---|---|---|---|---|---|---|---|
| 2003/[52] | D3 dopamine receptor | HM | 1f88 | -- | 4 | 6727 | 0.55 (11/20) |
| 2004/[53] | Neurokinin-1 (NK1) receptor | HM | 1hzx | 1 | 100/1 | 827,000 | 0.14 (1/7) |
| 2004/[54] | 5-HT1A serotonin receptor | PREDICT | -- | 1 | 1 | 40,000 | 0.21 (16/78) |
| NK1 receptor | 1 | 1 | 150,000 | 0.15(5/53) | |||
| 5-HT4 serotonin receptor | 1 | 1 | 150,000 | 0.21 (19/93) | |||
| 2005/[55] | Alpha1A adrenergic receptor | HM | 1f88 | 1 | 100/1 | 22,950 | 0.46 (37/80) |
| 2007/[56] | CCR5 chemokine receptor | HM | 1f88 | 5 | --/1 | 1,620,316 | 0.17 (10/59) |
| 2008/[57] | MCH-R1 | HM | 1l9h | 4 | 20/1 | 187,084 | 0.05 (6/129) |
| 2008/[58] | FFAR1 | HM | 1gzm | 1 | 100/ | 2,600,000 | 0.29 (15/52) |
| 2008/[59] | TRH-R1 | HM | 1f88 | -- | 1 | 1,000,000 | 0.05 (5/100) |
| 2009/[60] | β2 adrenergic receptor | X-ray | 2rh1 | -- | -- | 1,000,000 | 0.24 (6/25) |
| 2010/[61] | Adenosine A2A receptor | X-ray | 3eml | -- | -- | 4,000,000 | 0.41 (23/56) |
| 2011/[62] | D3 dopamine receptor | HM | 2vt4+2rh1 | 1300 | 20,000/1 | 3,300,000 | 0.23 (6/25) |
| X-ray | 3pbl | -- | -- | 3,300,000 | 0.2 (5/25) | ||
| 2015/[63] | Adenosine A2A receptor | X-ray | 3qak/2ydo/2ydv | -- | -- | 6,700,000 | 0.45 (9/20) |
| 2016/[64] | μ-opioid receptor | X-ray | 4dkl/5cm1 | -- | -- | >3 million | 0.30 (7/23) |
| 2017/[65] | D4 dopamine receptor | X-ray | 3pbl | -- | -- | >600,000 | 0.2 (2/10) |
| 2017/[66] | MRGPRX2 opioid receptor | HM | 4djh | 1 | 1080 | ~3.7 million | 0.05 (1/20) |
| 2018/[67] | M2 mAChR | X-ray | 3uon | -- | -- | 4.6 million | 0.23(3/13) |
1 The method used in acquiring the receptor 3D structures for docking. HM: homology modeling. PREDICT program were used to generate 3D models of receptors in several docking studies. MCH-R1: Melanin-concentrating hormone receptor 1. FFAR1: Free fatty acid receptor 1. TRH-R1: Thyrotropin-releasing hormone receptor type 1. MRGPRX2: Mas-related G-protein coupled receptor member X2.