Table III.
Reliability of CYP Molecular Docking Models. Fitness of Cocrystallized Ligands, RMSD Values, and Correlation Coefficient (R) of Predicted Potency and Measured Values
| PDB ID | Ligand (positive) | PLP fitness | Goldscore fitness | RMSD | Ligand n | R |
|---|---|---|---|---|---|---|
| 2HI4 | α-Naphthoflavone | 93.9 | 67.6 | 0.51 | 21 | 0.764 |
| 1R9O | Flurbiprofen | 73.3 | 52.6 | 0.39 | 25 | 0.673 |
| 3TDA | Prinomastat | 87.4 | 81.4 | 0.59 | 24 | 0.687 |
| 2V0M | Ketoconazole | 96.9 | 70.3 | 1.03 | 24 | 0.473 |
| 4GQS | (4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3-yl)methanone | 60.2 | 49.1 | 0.60 | 25 | 0.778 |
PLP fitness and Goldscore fitness refers to scoring functions in Genetic Optimization for Ligand Docking v5.1; RMSD root mean square deviation between the docked and reported ligand positions; Ligand n number of ligands used to establish the linear regression; R coefficient of correlation