Table 3.
Recent works using consensus docking approaches.
| Target | Lig. | Posing | F a | Consensus Strategy | Hits/Test | Best Activity (IC50) | Ref. |
|---|---|---|---|---|---|---|---|
| EBOV Glycoprotein | 3.57 × 107 | VINA, FlexX | 2 | Sequential Docking | - | - | Onawole, 2018 [117] |
| β-secretase (BACE1) | 1.13 × 105 | Surflex | 12 | Z-scaled rank-by-number Principal Component Analysis |
2/20 | 51.6 μM | Liu, 2012 [128] |
| c-Met Kinase | 738 | 2 | 2 | Sequential Docking Compound rejection if pose RMSD > 2.0 Å | - | - | Aliebrahimi, 2017 [118] |
| Acetylcholinesterase | 14,758 | 4 | 4 | vSDC [121] | 12/14 | 47.3 nM | Mokrani, 2019 [129] |
| PIN1 | 32,500 | 10 | 10 | Compound rejection based on RMSD consensus level | 1/10 | 13.4 μM 53.9 µM c |
Spena, 2019 [130] |
| Akt1 | 47 | LigandFit | 5 | Support Vector Regression | 6/6 b | 7.7 nM | Zhan, 2014 [123] |
| Monoacylglycerol Lipase (MAGL) | 4.80 × 105 | 4 | 4 | Compound rejection based on RMSD consensus level | 1/3 | 6.1 µM | Mouawad, 2019 [131] |
a Number of scoring functions used; b This work consisted of a Quantitative Structure-Activity Relationship (QSAR) model using consensus docking as descriptors. Six compounds were designed, synthesised and tested, exhibiting IC50 values between 7.7 nM and 4.3 μM; c First IC50 value: inhibitory activity against PIN1 isomerisation. Second IC50 value: inhibitory effects on ovarian cancer cell lines.