From: A combined 3D-QSAR and docking studies for the In-silicoprediction of HIV-protease inhibitors
COMBINATIONS | q2 | r2 |
| F | C | SEE | SEP | 1% | 2% | 3% | 4% | 5% |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S+ES | 0.714 | 0.927 | Â | 150.91 | 6 | 0.524 | 1.038 | 37.1 | 62.9 | _ | _ | _ |
S+H | 0.728 | 0.935 | Â | 171.61 | 6 | 0.493 | 1.014 | 42.9 | 57.1 | _ | _ | _ |
S+D | 0.681 | 0.89 | Â | 95.284 | 6 | 0.645 | 1.096 | 62.5 | 37.5 | _ | _ | _ |
S+A | 0.756 | 0.941 | Â | 190.33 | 6 | 0.47 | 0.959 | 55 | 45 | _ | _ | _ |
S+D+A | 0.727 | 0.936 | Â | 171.69 | 6 | 0.493 | 1.015 | 42 | 34.7 | 23.3 | _ | _ |
ES+H | 0.728 | 0.935 | Â | 171.28 | 6 | 0.494 | 1.014 | 53.2 | 46.8 | _ | _ | _ |
ES+D | 0.69 | 0.912 | Â | 122.84 | 6 | 0.576 | 1.082 | 70.6 | 29.4 | _ | _ | _ |
ES+A | 0.755 | 0.945 | Â | 203.06 | 6 | 0.456 | 0.96 | 62.1 | 37.9 | _ | _ | _ |
ES+D+A | 0.713 | 0.938 | Â | 178.42 | 6 | 0.484 | 1.041 | 50.8 | 28.8 | 20.4 | _ | _ |
H+D | 0.692 | 0.917 | Â | 130.07 | 6 | 0.561 | 1.078 | 68.2 | 31.8 | _ | _ | _ |
H+A | 0.745 | 0.942 | Â | 193.39 | 6 | 0.466 | 0.98 | 59.7 | 40.3 | _ | _ | _ |
H+S+ES | 0.731 | 0.946 | Â | 206.42 | 6 | 0.452 | 1.007 | 35.1 | 24.8 | 40.2 | _ | _ |
H+D+A | 0.717 | 0.934 | Â | 167.58 | 6 | 0.499 | 1.033 | 47 | 30.9 | 22.1 | _ | _ |
D+A | 0.493 | 0.825 | Â | 55.777 | 6 | 0.812 | 1.383 | 41 | 59 | _ | _ | _ |
D+S+ES | 0.707 | 0.932 | Â | 161.84 | 6 | 0.507 | 1.051 | 23.3 | 27.7 | 49 | _ | _ |
A+S+ES | 0.755 | 0.952 | Â | 232.8 | 6 | 0.427 | 0.962 | 29.1 | 26.9 | 44 | _ | _ |
S+ES+D+A | 0.732 | 0.948 | Â | 214.79 | 6 | 0.444 | 1.005 | 21.9 | 37.7 | 22.6 | 17.8 | _ |
S+H+D | 0.718 | 0.936 | Â | 173.05 | 6 | 0.491 | 1.032 | 32.7 | 43.8 | 23.5 | _ | _ |
S+H+A | 0.766 | 0.952 | Â | 234.85 | 6 | 0.425 | 0.939 | 30.2 | 40 | 29.9 | _ | _ |
ES+H+D | 0.727 | 0.94 | Â | 185.88 | 6 | 0.475 | 1.014 | 44 | 35 | 21 | _ | _ |
ES+H+A | 0.761 | 0.953 | Â | 238.73 | 6 | 0.422 | 0.949 | 40.5 | 33.2 | 26.3 | _ | _ |
H+D+S+ES | 0.733 | 0.948 | Â | 216.44 | 6 | 0.442 | 1.003 | 28 | 18.6 | 19.8 | 33.6 | _ |
H+A+S+ES | 0.762 | 0.958 | Â | 272.47 | 6 | 0.396 | 0.948 | 27.2 | 21.5 | 19.5 | 31.8 | _ |
S+H+D+A | 0.747 | 0.949 | Â | 220.3 | 6 | 0.438 | 0.977 | 25.1 | 33.6 | 23.5 | 17.8 | _ |
ES+H+D+A | 0.747 | 0.954 | Â | 246.39 | 6 | 0.416 | 0.977 | 34.9 | 27.4 | 21.4 | 16.2 | _ |
H+S+ES+D+A | 0.751 | 0.958 | 0.93 | 270.35 | 6 | 0.398 | 0.97 | 22.8 | 16.5 | 28.2 | 18.1 | 14.4 |
Structure Based Model | ||||||||||||
H+S+ES+D+A | 0.664 | 0.955 | 0.927 | 252.32 | 6 | 0.411 | 1.125 | 26.2 | 15.4 | 25.4 | 16.7 | 16.3 |