12 compounds in matrix
84 best compound-target hits listed
22 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T01 | T02 | T03 | T04 | T05 | T06 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_72 | 0.953 | 0.830 | 11 | 0.87 | 0.83 | 0.80 | 0.80 | 0.89 | 0.95 | 0.81 | 0.82 | 0.86 | 0.77 | 0.72 | |||||||||||
| OHD_MAC_74 | 0.945 | 0.866 | 7 | 0.80 | 0.86 | 0.82 | 0.94 | 0.90 | 0.80 | 0.94 | |||||||||||||||
| OHD_MAC_77 | 0.944 | 0.876 | 4 | 0.86 | 0.94 | 0.93 | 0.77 | ||||||||||||||||||
| OHD_MAC_78 | 0.920 | 0.870 | 5 | 0.84 | 0.84 | 0.87 | 0.88 | 0.92 | |||||||||||||||||
| OHD_MAC_77 | 0.920 | 0.836 | 11 | 0.81 | 0.85 | 0.86 | 0.86 | 0.88 | 0.73 | 0.76 | 0.84 | 0.81 | 0.92 | 0.87 | |||||||||||
| OHD_MAC_7 | 0.915 | 0.857 | 12 | 0.84 | 0.79 | 0.91 | 0.86 | 0.90 | 0.88 | 0.90 | 0.79 | 0.91 | 0.89 | 0.79 | 0.81 | ||||||||||
| OHD_MAC_75 | 0.910 | 0.845 | 13 | 0.86 | 0.84 | 0.84 | 0.89 | 0.82 | 0.80 | 0.89 | 0.91 | 0.87 | 0.80 | 0.74 | 0.82 | 0.90 | |||||||||
| OHD_MAC_74 | 0.904 | 0.815 | 11 | 0.80 | 0.78 | 0.86 | 0.73 | 0.87 | 0.81 | 0.75 | 0.82 | 0.74 | 0.90 | 0.89 | |||||||||||
| OHD_MAC_71 | 0.892 | 0.791 | 3 | 0.76 | 0.89 | 0.72 | |||||||||||||||||||
| OHD_MAC_70 | 0.878 | 0.878 | 1 | 0.88 | |||||||||||||||||||||
| OHD_MAC_76 | 0.868 | 0.851 | 4 | 0.84 | 0.84 | 0.85 | 0.87 | ||||||||||||||||||
| OHD_MAC_70 | 0.855 | 0.848 | 2 | 0.84 | 0.85 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_72 | T12 native IFP available |
T12 selection_import_t12 |
0.953 | 1.000 | 0.866 | native_similarity | final_rank_score | -22.4 | -1.03631 | 15 | 10 | Pose |
| OHD_MAC_74 | T20 native IFP available |
T20 selection_import_t20 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -19.1835 | -0.66171 | 9 | 9 | Pose |
| OHD_MAC_74 | T10 native IFP available |
T10 selection_import_t10 |
0.944 | 1.000 | 0.840 | native_similarity | final_rank_score | -19.56 | -0.850041 | 19 | 10 | Pose |
| OHD_MAC_77 | T10 native IFP available |
T10 selection_import_t10 |
0.944 | 1.000 | 0.840 | native_similarity | final_rank_score | -19.7371 | -0.814603 | 19 | 10 | Pose |
| OHD_MAC_77 | T12 native IFP available |
T12 selection_import_t12 |
0.932 | 1.000 | 0.806 | native_similarity | final_rank_score | -24.7567 | -1.03236 | 18 | 12 | Pose |
| OHD_MAC_77 | T21 native IFP available |
T21 selection_import_t21 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -23.0827 | -0.957207 | 16 | 14 | Pose |
| OHD_MAC_78 | T21 native IFP available |
T21 selection_import_t21 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -23.5473 | -1.24134 | 16 | 12 | Pose |
| OHD_MAC_7 | T04 native IFP available |
T04 selection_import_t04 |
0.915 | 1.000 | 0.756 | native_similarity | final_rank_score | -15.9888 | -0.979504 | 14 | 7 | Pose |
| OHD_MAC_7 | T12 native IFP available |
T12 selection_import_t12 |
0.910 | 1.000 | 0.744 | native_similarity | final_rank_score | -22.5996 | -1.0181 | 16 | 8 | Pose |
| OHD_MAC_75 | T12 native IFP available |
T12 selection_import_t12 |
0.910 | 1.000 | 0.744 | native_similarity | final_rank_score | -24.1715 | -1.03956 | 16 | 10 | Pose |
| OHD_MAC_75 | T22 native IFP available |
T22 selection_import_t22 |
0.905 | 1.000 | 0.728 | native_similarity | final_rank_score | -26.8884 | -1.11238 | 23 | 10 | Pose |
| OHD_MAC_7 | T06 native IFP available |
T06 selection_import_t06 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -22.6379 | -0.966783 | 18 | 4 | Pose |
| OHD_MAC_74 | T21 native IFP available |
T21 selection_import_t21 |
0.904 | 1.000 | 0.726 | native_similarity | final_rank_score | -21.1296 | -0.932728 | 15 | 13 | Pose |
| OHD_MAC_7 | T08 native IFP available |
T08 selection_import_t08 |
0.903 | 1.000 | 0.723 | native_similarity | final_rank_score | -32.341 | -1.45049 | 17 | 12 | Pose |
| OHD_MAC_74 | T12 native IFP available |
T12 selection_import_t12 |
0.896 | 1.000 | 0.704 | native_similarity | final_rank_score | -23.9686 | -1.12684 | 16 | 10 | Pose |
| OHD_MAC_74 | T22 native IFP available |
T22 selection_import_t22 |
0.893 | 1.000 | 0.694 | native_similarity | final_rank_score | -25.7771 | -1.01987 | 19 | 9 | Pose |
| OHD_MAC_71 | T13 native IFP available |
T13 selection_import_t13 |
0.892 | 1.000 | 0.691 | native_similarity | final_rank_score | -28.4765 | -1.047 | 21 | 10 | Pose |
| OHD_MAC_75 | T07 native IFP available |
T07 selection_import_t07 |
0.891 | 1.000 | 0.690 | native_similarity | final_rank_score | -24.053 | -1.02007 | 18 | 9 | Pose |
| OHD_MAC_7 | T13 native IFP available |
T13 selection_import_t13 |
0.889 | 1.000 | 0.682 | native_similarity | final_rank_score | -21.0205 | -1.13532 | 22 | 16 | Pose |
| OHD_MAC_75 | T10 native IFP available |
T10 selection_import_t10 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -14.126 | -0.80723 | 18 | 13 | Pose |
| OHD_MAC_72 | T10 native IFP available |
T10 selection_import_t10 |
0.885 | 1.000 | 0.673 | native_similarity | final_rank_score | -21.0096 | -0.85659 | 17 | 11 | Pose |
| OHD_MAC_7 | T07 native IFP available |
T07 selection_import_t07 |
0.883 | 1.000 | 0.667 | native_similarity | final_rank_score | -34.7747 | -1.59413 | 20 | 10 | Pose |
| OHD_MAC_78 | T08 native IFP available |
T08 selection_import_t08 |
0.879 | 1.000 | 0.653 | native_similarity | final_rank_score | -32.2913 | -1.60486 | 15 | 13 | Pose |
| OHD_MAC_70 | T13 native IFP available |
T13 selection_import_t13 |
0.878 | 1.000 | 0.653 | native_similarity | final_rank_score | -26.4139 | -0.774096 | 25 | 16 | Pose |
| OHD_MAC_77 | T08 native IFP available |
T08 selection_import_t08 |
0.877 | 1.000 | 0.648 | native_similarity | final_rank_score | -30.5185 | -1.14839 | 15 | 10 | Pose |
| OHD_MAC_78 | T07 native IFP available |
T07 selection_import_t07 |
0.875 | 1.000 | 0.642 | native_similarity | final_rank_score | -30.3737 | -1.58715 | 16 | 9 | Pose |
| OHD_MAC_72 | T04 native IFP available |
T04 selection_import_t04 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -23.5297 | -0.850212 | 13 | 6 | Pose |
| OHD_MAC_77 | T22 native IFP available |
T22 selection_import_t22 |
0.871 | 1.000 | 0.632 | native_similarity | final_rank_score | -22.934 | -1.02971 | 19 | 14 | Pose |
| OHD_MAC_76 | T13 native IFP available |
T13 selection_import_t13 |
0.868 | 1.000 | 0.623 | native_similarity | final_rank_score | -23.1854 | -0.932731 | 24 | 12 | Pose |
| OHD_MAC_75 | T13 native IFP available |
T13 selection_import_t13 |
0.868 | 1.000 | 0.623 | native_similarity | final_rank_score | -25.9132 | -1.04489 | 24 | 11 | Pose |
| OHD_MAC_74 | T11 native IFP available |
T11 selection_import_t11 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -22.1003 | -0.869268 | 20 | 7 | Pose |
| OHD_MAC_77 | T07 native IFP available |
T07 selection_import_t07 |
0.863 | 1.000 | 0.609 | native_similarity | final_rank_score | -25.9312 | -1.04467 | 13 | 12 | Pose |
| OHD_MAC_77 | T04 native IFP available |
T04 selection_import_t04 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -22.9707 | -0.784666 | 11 | 12 | Pose |
| OHD_MAC_72 | T17 native IFP available |
T17 selection_import_t17 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -16.2866 | -0.795492 | 17 | 6 | Pose |
| OHD_MAC_7 | T05 native IFP available |
T05 selection_import_t05 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -24.183 | -1.07531 | 16 | 8 | Pose |
| OHD_MAC_74 | T05 native IFP available |
T05 selection_import_t05 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -28.8387 | -1.09139 | 16 | 9 | Pose |
| OHD_MAC_77 | T05 native IFP available |
T05 selection_import_t05 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -27.46 | -1.18261 | 16 | 10 | Pose |
| OHD_MAC_75 | T01 native IFP available |
T01 selection_import_t01 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -23.6453 | -0.873051 | 19 | 4 | Pose |
| OHD_MAC_74 | T07 native IFP available |
T07 selection_import_t07 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -23.7942 | -1.03679 | 14 | 12 | Pose |
| OHD_MAC_70 | T08 native IFP available |
T08 selection_import_t08 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -28.7673 | -0.889645 | 20 | 10 | Pose |
| OHD_MAC_77 | T03 native IFP available |
T03 selection_import_t03 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -20.9391 | -0.9221 | 16 | 7 | Pose |
| OHD_MAC_76 | T05 native IFP available |
T05 selection_import_t05 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -26.6723 | -0.892779 | 15 | 9 | Pose |
| OHD_MAC_76 | T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -20.1933 | -0.847882 | 19 | 5 | Pose |
| OHD_MAC_76 | T02 native IFP available |
T02 selection_import_t02 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -21.9743 | -0.805559 | 19 | 2 | Pose |
| OHD_MAC_78 | T04 native IFP available |
T04 selection_import_t04 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -21.249 | -1.26291 | 10 | 6 | Pose |
| OHD_MAC_75 | T05 native IFP available |
T05 selection_import_t05 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -28.6013 | -1.03868 | 16 | 9 | Pose |
| OHD_MAC_75 | T03 native IFP available |
T03 selection_import_t03 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -18.7883 | -0.906801 | 18 | 7 | Pose |
| OHD_MAC_70 | T02 native IFP available |
T02 selection_import_t02 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -24.4112 | -0.83824 | 18 | 7 | Pose |
| OHD_MAC_7 | T01 native IFP available |
T01 selection_import_t01 |
0.840 | 1.000 | 0.543 | native_similarity | final_rank_score | -21.9746 | -1.05644 | 14 | 9 | Pose |
| OHD_MAC_78 | T05 native IFP available |
T05 selection_import_t05 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -29.1085 | -1.35308 | 13 | 8 | Pose |
| OHD_MAC_77 | T18 native IFP available |
T18 selection_import_t18 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -13.3981 | -0.833214 | 14 | 7 | Pose |
| OHD_MAC_72 | T05 native IFP available |
T05 selection_import_t05 |
0.832 | 1.000 | 0.521 | native_similarity | final_rank_score | -26.0216 | -0.956144 | 14 | 9 | Pose |
| OHD_MAC_75 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -16.3353 | -0.749474 | 16 | 9 | Pose |
| OHD_MAC_74 | T08 native IFP available |
T08 selection_import_t08 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -28.6929 | -1.11162 | 14 | 9 | Pose |
| OHD_MAC_72 | T16 native IFP available |
T16 selection_import_t16 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -20.7915 | -0.876871 | 15 | 4 | Pose |
| OHD_MAC_75 | T08 native IFP available |
T08 selection_import_t08 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -30.2922 | -1.12038 | 18 | 6 | Pose |
| OHD_MAC_74 | T18 native IFP available |
T18 selection_import_t18 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -21.3187 | -0.797361 | 13 | 8 | Pose |
| OHD_MAC_74 | T16 native IFP available |
T16 selection_import_t16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -17.489 | -0.830068 | 17 | 5 | Pose |
| OHD_MAC_77 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -23.9511 | -0.907716 | 17 | 6 | Pose |
| OHD_MAC_72 | T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -18.1081 | -0.805846 | 15 | 3 | Pose |
| OHD_MAC_7 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -21.6728 | -0.776058 | 15 | 5 | Pose |
| OHD_MAC_77 | T20 native IFP available |
T20 selection_import_t20 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -18.6827 | -0.802503 | 14 | 9 | Pose |
| OHD_MAC_72 | T09 native IFP available |
T09 selection_import_t09 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -24.896 | -0.980507 | 15 | 6 | Pose |
| OHD_MAC_74 | T02 native IFP available |
T02 selection_import_t02 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -26.4243 | -0.880713 | 15 | 8 | Pose |
| OHD_MAC_75 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -22.5539 | -0.803675 | 17 | 5 | Pose |
| OHD_MAC_74 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -22.319 | -0.97949 | 17 | 9 | Pose |
| OHD_MAC_75 | T09 native IFP available |
T09 selection_import_t09 |
0.799 | 1.000 | 0.426 | native_similarity | final_rank_score | -24.7512 | -0.892376 | 16 | 6 | Pose |
| OHD_MAC_72 | T08 native IFP available |
T08 selection_import_t08 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -32.2539 | -1.1365 | 15 | 5 | Pose |
| OHD_MAC_74 | T01 native IFP available |
T01 selection_import_t01 |
0.796 | 1.000 | 0.417 | native_similarity | final_rank_score | -20.7346 | -0.890053 | 12 | 6 | Pose |
| OHD_MAC_7 | T03 native IFP available |
T03 selection_import_t03 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -23.0614 | -0.998263 | 15 | 8 | Pose |
| OHD_MAC_7 | T09 native IFP available |
T09 selection_import_t09 |
0.792 | 1.000 | 0.406 | native_similarity | final_rank_score | -25.3759 | -0.944168 | 17 | 8 | Pose |
| OHD_MAC_7 | T14 native IFP available |
T14 selection_import_t14 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -16.9858 | -0.821899 | 13 | 6 | Pose |
| OHD_MAC_74 | T03 native IFP available |
T03 selection_import_t03 |
0.780 | 1.000 | 0.370 | native_similarity | final_rank_score | -28.8271 | -0.975825 | 15 | 6 | Pose |
| OHD_MAC_72 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -19.917 | -0.766488 | 14 | 11 | Pose |
| OHD_MAC_77 | T14 native IFP available |
T14 selection_import_t14 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -14.3344 | -0.788953 | 13 | 6 | Pose |
| OHD_MAC_77 | T17 native IFP available |
T17 selection_import_t17 |
0.765 | 1.000 | 0.328 | native_similarity | final_rank_score | -24.3068 | -0.805652 | 21 | 8 | Pose |
| OHD_MAC_71 | T09 native IFP available |
T09 selection_import_t09 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -26.6561 | -0.968856 | 14 | 3 | Pose |
| OHD_MAC_74 | T17 native IFP available |
T17 selection_import_t17 |
0.750 | 1.000 | 0.287 | native_similarity | final_rank_score | -23.9742 | -0.879322 | 20 | 11 | Pose |
| OHD_MAC_74 | T19 native IFP available |
T19 selection_import_t19 |
0.745 | 1.000 | 0.270 | native_similarity | final_rank_score | -32.5603 | -1.10335 | 23 | 12 | Pose |
| OHD_MAC_75 | T17 native IFP available |
T17 selection_import_t17 |
0.739 | 1.000 | 0.254 | native_similarity | final_rank_score | -20.3167 | -0.781705 | 17 | 7 | Pose |
| OHD_MAC_77 | T15 native IFP available |
T15 selection_import_t15 |
0.733 | 1.000 | 0.238 | native_similarity | final_rank_score | -22.989 | -0.773706 | 17 | 7 | Pose |
| OHD_MAC_74 | T09 native IFP available |
T09 selection_import_t09 |
0.733 | 1.000 | 0.237 | native_similarity | final_rank_score | -19.2993 | -0.914722 | 13 | 3 | Pose |
| OHD_MAC_71 | T19 native IFP available |
T19 selection_import_t19 |
0.724 | 1.000 | 0.213 | native_similarity | final_rank_score | -32.7918 | -1.15387 | 20 | 7 | Pose |
| OHD_MAC_72 | T19 native IFP available |
T19 selection_import_t19 |
0.724 | 1.000 | 0.211 | native_similarity | final_rank_score | -29.9725 | -1.11678 | 21 | 9 | Pose |