From: A combined 3D-QSAR and docking studies for the In-silicoprediction of HIV-protease inhibitors
PDB ID | Resolution | Type | RMSD |
---|---|---|---|
3EKV | 1.75 | Wild | 1.36 |
3NU9 | 1.85 | Mutated | 1.22 |
Docking of most and least potent compounds | |||
Docked Comp. | PDB ID | Gold-Score | Chem-Score |
32 (Highly active) | 3EKV | 81.63 | 23.86 |
3NU9 | 72.54 | 22.2 | |
46 (Least active) | 3EKV | 78.11 | 14.82 |
3NU9 | 55.68 | 14.1 |