Table 3.
Compound | pIC50 | Model 1 | Model 2 | Model 3 | |||
---|---|---|---|---|---|---|---|
Prediction | Residue | Prediction | Residue | Prediction | Residue | ||
1 * | 5.375 | 5.848 | −0.473 | 5.227 | 0.148 | 5.380 | −0.005 |
2 * | 5.000 | 5.934 | −0.934 | 5.406 | −0.406 | 5.063 | −0.063 |
3 | 5.000 | 5.824 | −0.824 | 5.228 | −0.228 | 4.778 | 0.222 |
4 | 5.000 | 5.724 | −0.724 | 4.795 | 0.205 | 5.298 | −0.298 |
5 | 6.365 | 6.544 | −0.180 | 6.382 | −0.018 | 6.282 | 0.082 |
6 | 5.000 | 6.101 | −1.101 | 5.591 | −0.591 | 5.653 | −0.653 |
7 | 6.367 | 6.074 | 0.293 | 5.935 | 0.432 | 5.765 | 0.602 |
8 | 5.000 | 6.394 | −1.394 | 5.096 | −0.096 | 4.798 | 0.202 |
9 | 5.000 | 6.543 | −1.543 | 4.966 | 0.034 | 5.060 | −0.060 |
10 * | 7.292 | 6.249 | 1.043 | 7.358 | −0.066 | 6.423 | 0.869 |
11 | 6.060 | 5.547 | 0.513 | 6.153 | −0.093 | 6.165 | −0.106 |
12 | 6.461 | 6.536 | −0.075 | 6.401 | 0.060 | 6.286 | 0.175 |
13 | 7.000 | 5.914 | 1.086 | 7.105 | −0.105 | 6.575 | 0.425 |
14 | 7.377 | 6.378 | 0.999 | 7.359 | 0.018 | 7.120 | 0.257 |
15 | 6.870 | 6.068 | 0.802 | 6.798 | 0.072 | 6.649 | 0.221 |
16 | 6.592 | 5.970 | 0.622 | 6.402 | 0.190 | 6.886 | −0.294 |
17 | 6.312 | 6.354 | −0.042 | 6.395 | −0.083 | 6.125 | 0.187 |
18 | 5.000 | 5.892 | −0.892 | 5.074 | −0.074 | 6.189 | −1.189 |
19 | 7.824 | 6.040 | 1.784 | 7.420 | 0.404 | 6.858 | 0.966 |
20 * | 6.959 | 6.260 | 0.699 | 6.240 | 0.719 | 7.193 | −0.234 |
21 | 6.438 | 6.216 | 0.222 | 6.485 | −0.047 | 6.749 | −0.311 |
22 * | 5.952 | 6.490 | −0.538 | 6.844 | −0.892 | 6.745 | −0.793 |
23 * | 5.683 | 6.250 | −0.567 | 5.481 | 0.202 | 6.781 | −1.098 |
24 | 5.428 | 6.150 | −0.722 | 5.564 | −0.136 | 6.110 | −0.682 |
25 | 5.806 | 6.316 | −0.511 | 6.198 | −0.393 | 6.044 | −0.238 |
26 * | 6.556 | 6.624 | −0.068 | 6.279 | 0.277 | 6.216 | 0.340 |
27 | 6.026 | 6.216 | −0.191 | 6.005 | 0.021 | 6.035 | −0.010 |
28 * | 6.023 | 6.609 | −0.586 | 6.150 | −0.127 | 6.212 | −0.189 |
29 | 5.706 | 6.380 | −0.674 | 5.686 | 0.020 | 5.724 | −0.018 |
30 * | 5.692 | 6.772 | −1.080 | 6.168 | −0.476 | 6.094 | −0.402 |
31 | 5.688 | 5.964 | −0.276 | 5.904 | −0.216 | 5.913 | −0.225 |
32 * | 6.334 | 6.768 | −0.435 | 5.746 | 0.587 | 7.694 | −1.361 |
33 | 6.963 | 7.711 | −0.748 | 7.152 | −0.189 | 6.698 | 0.265 |
34 | 7.398 | 6.327 | 1.071 | 7.573 | −0.175 | 7.330 | 0.068 |
35 * | 8.155 | 7.441 | 0.714 | 8.503 | −0.348 | 8.226 | −0.071 |
36 | 5.000 | 5.874 | −0.874 | 5.070 | −0.070 | 5.195 | −0.195 |
37 | 6.824 | 6.153 | 0.671 | 6.920 | −0.096 | 6.796 | 0.028 |
38 | 5.598 | 5.973 | −0.375 | 5.145 | 0.453 | 5.588 | 0.010 |
39 | 6.932 | 6.387 | 0.545 | 6.681 | 0.251 | 6.716 | 0.216 |
40 | 6.016 | 7.373 | −1.357 | 6.026 | −0.010 | 5.755 | 0.261 |
41 * | 6.910 | 7.384 | −0.474 | 6.320 | 0.590 | 7.188 | −0.278 |
42 | 8.097 | 7.501 | 0.596 | 8.130 | −0.033 | 8.653 | −0.556 |
43 | 7.114 | 7.318 | −0.204 | 7.163 | −0.050 | 7.056 | 0.058 |
44 | 8.699 | 7.428 | 1.271 | 8.567 | 0.132 | 8.275 | 0.424 |
45 | 7.456 | 7.522 | −0.066 | 7.163 | 0.293 | 7.905 | −0.449 |
46 * | 5.000 | 7.379 | −2.379 | 5.528 | −0.528 | 4.123 | 0.877 |
47 | 8.398 | 7.156 | 1.242 | 8.361 | 0.037 | 8.363 | 0.035 |
48 * | 8.398 | 7.276 | 1.122 | 7.868 | 0.530 | 8.064 | 0.334 |
49 | 8.222 | 7.609 | 0.613 | 7.959 | 0.263 | 8.069 | 0.153 |
50 * | 7.824 | 7.300 | 0.524 | 7.527 | 0.297 | 7.675 | 0.149 |
51 | 8.155 | 7.316 | 0.839 | 8.152 | 0.003 | 7.918 | 0.237 |
52 | 8.222 | 7.518 | 0.704 | 8.339 | −0.117 | 8.073 | 0.149 |
53 * | 8.523 | 7.555 | 0.968 | 8.221 | 0.302 | 8.579 | −0.056 |
54 | 7.222 | 6.432 | 0.790 | 7.500 | −0.278 | 7.182 | 0.040 |
55 | 7.602 | 7.416 | 0.186 | 7.967 | −0.365 | 7.685 | −0.083 |
56 * | 7.482 | 7.453 | 0.028 | 6.750 | 0.732 | 8.656 | −1.175 |
57 | 6.699 | 7.505 | −0.806 | 7.303 | −0.604 | 6.568 | 0.131 |
58 | 8.523 | 7.497 | 1.026 | 8.082 | 0.441 | 8.499 | 0.024 |
59 | 8.222 | 7.333 | 0.889 | 8.070 | 0.152 | 8.018 | 0.204 |
60 | 6.813 | 7.516 | −0.704 | 6.580 | 0.233 | 7.415 | −0.603 |
61 | 6.697 | 7.502 | −0.805 | 6.439 | 0.258 | 7.358 | −0.661 |
62 * | 7.377 | 7.417 | −0.040 | 7.465 | −0.088 | 7.735 | −0.358 |
63 | 7.222 | 7.129 | 0.093 | 7.568 | −0.346 | 6.608 | 0.614 |
64 * | 6.975 | 7.354 | −0.379 | 6.220 | 0.755 | 7.077 | −0.102 |
65 | 6.827 | 7.660 | −0.833 | 6.591 | 0.236 | 7.034 | −0.207 |
66 * | 7.081 | 7.358 | −0.277 | 6.546 | 0.535 | 6.968 | 0.113 |
67 | 7.357 | 7.555 | −0.199 | 7.285 | 0.071 | 6.833 | 0.523 |
68 | 6.650 | 7.634 | −0.984 | 6.181 | 0.469 | 6.117 | 0.533 |
69 | 6.554 | 7.291 | −0.737 | 6.763 | −0.209 | 6.665 | −0.111 |
70 * | 7.367 | 7.521 | −0.155 | 6.587 | 0.780 | 7.756 | −0.390 |
71 | 7.482 | 7.562 | −0.081 | 8.013 | −0.532 | 7.765 | −0.284 |
72 | 7.284 | 7.647 | −0.363 | 7.332 | −0.048 | 7.703 | −0.419 |
73 | 8.699 | 7.541 | 1.158 | 8.292 | 0.407 | 8.235 | 0.464 |
Test set compounds.