16 compounds in matrix
74 best compound-target hits listed
21 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 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_12 | 0.962 | 0.847 | 5 | 0.85 | 0.82 | 0.96 | 0.85 | 0.75 | ||||||||||||||||
| OHD_MAC_15 | 0.956 | 0.874 | 4 | 0.85 | 0.85 | 0.84 | 0.96 | |||||||||||||||||
| OHD_MAC_13 | 0.954 | 0.856 | 4 | 0.84 | 0.88 | 0.95 | 0.75 | |||||||||||||||||
| OHD_MAC_1 | 0.953 | 0.904 | 5 | 0.86 | 0.87 | 0.89 | 0.95 | 0.95 | ||||||||||||||||
| OHD_MAC_1 | 0.951 | 0.869 | 3 | 0.95 | 0.76 | 0.89 | ||||||||||||||||||
| OHD_MAC_16 | 0.947 | 0.842 | 10 | 0.82 | 0.82 | 0.77 | 0.87 | 0.84 | 0.95 | 0.94 | 0.87 | 0.76 | 0.78 | |||||||||||
| OHD_MAC_16 | 0.945 | 0.868 | 3 | 0.85 | 0.80 | 0.94 | ||||||||||||||||||
| OHD_MAC_18 | 0.942 | 0.874 | 2 | 0.81 | 0.94 | |||||||||||||||||||
| OHD_MAC_18 | 0.932 | 0.848 | 12 | 0.85 | 0.78 | 0.86 | 0.81 | 0.80 | 0.93 | 0.86 | 0.79 | 0.80 | 0.93 | 0.93 | 0.83 | |||||||||
| OHD_MAC_1 | 0.925 | 0.845 | 8 | 0.85 | 0.87 | 0.87 | 0.88 | 0.78 | 0.82 | 0.92 | 0.76 | |||||||||||||
| OHD_MAC_11 | 0.901 | 0.866 | 4 | 0.83 | 0.84 | 0.90 | 0.90 | |||||||||||||||||
| OHD_MAC_10 | 0.856 | 0.802 | 3 | 0.86 | 0.80 | 0.75 | ||||||||||||||||||
| OHD_MAC_14 | 0.840 | 0.815 | 5 | 0.84 | 0.83 | 0.80 | 0.80 | 0.80 | ||||||||||||||||
| OHD_MAC_19 | 0.831 | 0.831 | 1 | 0.83 | ||||||||||||||||||||
| OHD_MAC_14 | 0.831 | 0.804 | 3 | 0.83 | 0.82 | 0.76 | ||||||||||||||||||
| OHD_MAC_15 | 0.801 | 0.790 | 2 | 0.78 | 0.80 |
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_12 | T12 native IFP available |
T12 selection_import_t12 |
0.962 | 1.000 | 0.890 | native_similarity | final_rank_score | -22.8453 | -0.959472 | 16 | 11 | Pose |
| OHD_MAC_15 | T20 native IFP available |
T20 selection_import_t20 |
0.956 | 1.000 | 0.874 | native_similarity | final_rank_score | -13.2891 | -0.555888 | 8 | 5 | Pose |
| OHD_MAC_13 | T12 native IFP available |
T12 selection_import_t12 |
0.954 | 1.000 | 0.870 | native_similarity | final_rank_score | -20.8179 | -0.89519 | 16 | 11 | Pose |
| OHD_MAC_1 | T12 native IFP available |
T12 selection_import_t12 |
0.953 | 1.000 | 0.866 | native_similarity | final_rank_score | -24.494 | -0.823419 | 15 | 15 | Pose |
| OHD_MAC_1 | T10 native IFP available |
T10 selection_import_t10 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -23.3581 | -0.83133 | 18 | 12 | Pose |
| OHD_MAC_16 | T10 native IFP available |
T10 selection_import_t10 |
0.947 | 1.000 | 0.849 | native_similarity | final_rank_score | -25.8714 | -1.00391 | 20 | 11 | Pose |
| OHD_MAC_1 | T20 native IFP available |
T20 selection_import_t20 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -15.0501 | -0.596198 | 13 | 9 | Pose |
| OHD_MAC_16 | T21 native IFP available |
T21 selection_import_t21 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -22.5587 | -0.795842 | 18 | 14 | Pose |
| OHD_MAC_18 | T10 native IFP available |
T10 selection_import_t10 |
0.942 | 1.000 | 0.833 | native_similarity | final_rank_score | -19.8577 | -0.812427 | 21 | 13 | Pose |
| OHD_MAC_16 | T12 native IFP available |
T12 selection_import_t12 |
0.936 | 1.000 | 0.817 | native_similarity | final_rank_score | -33.5625 | -1.0808 | 19 | 15 | Pose |
| OHD_MAC_18 | T12 native IFP available |
T12 selection_import_t12 |
0.932 | 1.000 | 0.805 | native_similarity | final_rank_score | -27.6251 | -1.05191 | 17 | 16 | Pose |
| OHD_MAC_18 | T21 native IFP available |
T21 selection_import_t21 |
0.928 | 1.000 | 0.795 | native_similarity | final_rank_score | -21.2656 | -0.778227 | 18 | 14 | Pose |
| OHD_MAC_18 | T17 native IFP available |
T17 selection_import_t17 |
0.928 | 1.000 | 0.795 | native_similarity | final_rank_score | -25.2088 | -0.81227 | 19 | 10 | Pose |
| OHD_MAC_1 | T17 native IFP available |
T17 selection_import_t17 |
0.925 | 1.000 | 0.785 | native_similarity | final_rank_score | -25.3326 | -0.777024 | 20 | 12 | Pose |
| OHD_MAC_11 | T21 native IFP available |
T21 selection_import_t21 |
0.901 | 1.000 | 0.718 | native_similarity | final_rank_score | -22.2963 | -0.858212 | 17 | 11 | Pose |
| OHD_MAC_11 | T12 native IFP available |
T12 selection_import_t12 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -24.8695 | -0.905506 | 16 | 13 | Pose |
| OHD_MAC_1 | T11 native IFP available |
T11 selection_import_t11 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -19.9747 | -0.671422 | 17 | 7 | Pose |
| OHD_MAC_1 | T21 native IFP available |
T21 selection_import_t21 |
0.891 | 1.000 | 0.690 | native_similarity | final_rank_score | -20.028 | -0.788726 | 19 | 8 | Pose |
| OHD_MAC_1 | T13 native IFP available |
T13 selection_import_t13 |
0.881 | 1.000 | 0.661 | native_similarity | final_rank_score | -33.8871 | -0.98281 | 24 | 13 | Pose |
| OHD_MAC_13 | T10 native IFP available |
T10 selection_import_t10 |
0.878 | 1.000 | 0.651 | native_similarity | final_rank_score | -14.8254 | -0.805388 | 16 | 10 | Pose |
| OHD_MAC_1 | T04 native IFP available |
T04 selection_import_t04 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -12.4849 | -0.644222 | 15 | 8 | Pose |
| OHD_MAC_16 | T07 native IFP available |
T07 selection_import_t07 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -20.5158 | -1.00748 | 20 | 10 | Pose |
| OHD_MAC_1 | T07 native IFP available |
T07 selection_import_t07 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -25.6683 | -0.841639 | 15 | 7 | Pose |
| OHD_MAC_1 | T08 native IFP available |
T08 selection_import_t08 |
0.866 | 1.000 | 0.616 | native_similarity | final_rank_score | -35.0187 | -1.101 | 21 | 10 | Pose |
| OHD_MAC_16 | T13 native IFP available |
T13 selection_import_t13 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -25.4105 | -0.952554 | 20 | 11 | Pose |
| OHD_MAC_18 | T07 native IFP available |
T07 selection_import_t07 |
0.864 | 1.000 | 0.611 | native_similarity | final_rank_score | -27.2269 | -0.945078 | 17 | 14 | Pose |
| OHD_MAC_1 | T01 native IFP available |
T01 selection_import_t01 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -23.9616 | -0.88362 | 22 | 5 | Pose |
| OHD_MAC_18 | T13 native IFP available |
T13 selection_import_t13 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -22.0607 | -0.904558 | 28 | 16 | Pose |
| OHD_MAC_10 | T04 native IFP available |
T04 selection_import_t04 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -15.0627 | -0.771539 | 15 | 6 | Pose |
| OHD_MAC_18 | T01 native IFP available |
T01 selection_import_t01 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -20.3366 | -0.880938 | 18 | 8 | Pose |
| OHD_MAC_16 | T16 native IFP available |
T16 selection_import_t16 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -20.4372 | -0.780129 | 17 | 5 | Pose |
| OHD_MAC_12 | T01 native IFP available |
T01 selection_import_t01 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -16.3557 | -0.861773 | 17 | 7 | Pose |
| OHD_MAC_15 | T01 native IFP available |
T01 selection_import_t01 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -24.0119 | -0.878702 | 19 | 6 | Pose |
| OHD_MAC_15 | T02 native IFP available |
T02 selection_import_t02 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -24.7096 | -0.908199 | 19 | 5 | Pose |
| OHD_MAC_1 | T03 native IFP available |
T03 selection_import_t03 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -17.8461 | -0.745122 | 16 | 6 | Pose |
| OHD_MAC_12 | T15 native IFP available |
T15 selection_import_t15 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -17.2319 | -0.774766 | 16 | 5 | Pose |
| OHD_MAC_16 | T08 native IFP available |
T08 selection_import_t08 |
0.842 | 1.000 | 0.550 | native_similarity | final_rank_score | -31.5208 | -1.28243 | 17 | 10 | Pose |
| OHD_MAC_14 | T01 native IFP available |
T01 selection_import_t01 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -30.9664 | -0.976426 | 18 | 8 | Pose |
| OHD_MAC_13 | T08 native IFP available |
T08 selection_import_t08 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -30.952 | -1.03239 | 18 | 9 | Pose |
| OHD_MAC_15 | T16 native IFP available |
T16 selection_import_t16 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -20.7596 | -0.684285 | 16 | 7 | Pose |
| OHD_MAC_11 | T08 native IFP available |
T08 selection_import_t08 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -30.5096 | -1.11124 | 17 | 11 | Pose |
| OHD_MAC_19 | T08 native IFP available |
T08 selection_import_t08 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -27.1622 | -0.864803 | 21 | 10 | Pose |
| OHD_MAC_14 | T03 native IFP available |
T03 selection_import_t03 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -14.1047 | -0.79532 | 23 | 5 | Pose |
| OHD_MAC_18 | T22 native IFP available |
T22 selection_import_t22 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -24.8768 | -0.931528 | 18 | 13 | Pose |
| OHD_MAC_14 | T02 native IFP available |
T02 selection_import_t02 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -29.263 | -0.931094 | 17 | 6 | Pose |
| OHD_MAC_11 | T05 native IFP available |
T05 selection_import_t05 |
0.825 | 1.000 | 0.501 | native_similarity | final_rank_score | -22.507 | -1.01876 | 16 | 11 | Pose |
| OHD_MAC_1 | T16 native IFP available |
T16 selection_import_t16 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -22.5673 | -0.757789 | 14 | 4 | Pose |
| OHD_MAC_12 | T08 native IFP available |
T08 selection_import_t08 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -32.8173 | -1.04966 | 19 | 9 | Pose |
| OHD_MAC_14 | T08 native IFP available |
T08 selection_import_t08 |
0.821 | 1.000 | 0.490 | native_similarity | final_rank_score | -28.5406 | -1.07053 | 17 | 12 | Pose |
| OHD_MAC_16 | T01 native IFP available |
T01 selection_import_t01 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -25.5705 | -0.863295 | 18 | 6 | Pose |
| OHD_MAC_16 | T02 native IFP available |
T02 selection_import_t02 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -23.7773 | -0.84998 | 18 | 6 | Pose |
| OHD_MAC_18 | T08 native IFP available |
T08 selection_import_t08 |
0.814 | 1.000 | 0.469 | native_similarity | final_rank_score | -19.9514 | -1.0213 | 17 | 8 | Pose |
| OHD_MAC_18 | T02 native IFP available |
T02 selection_import_t02 |
0.806 | 1.000 | 0.446 | native_similarity | final_rank_score | -23.2574 | -0.852377 | 18 | 6 | Pose |
| OHD_MAC_14 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -15.7429 | -0.760149 | 16 | 7 | Pose |
| OHD_MAC_16 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -20.8359 | -0.74205 | 16 | 6 | Pose |
| OHD_MAC_14 | T05 native IFP available |
T05 selection_import_t05 |
0.804 | 1.000 | 0.439 | native_similarity | final_rank_score | -25.0875 | -0.855907 | 17 | 3 | Pose |
| OHD_MAC_15 | T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -15.6983 | -0.646244 | 17 | 5 | Pose |
| OHD_MAC_18 | T09 native IFP available |
T09 selection_import_t09 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -17.726 | -0.79463 | 19 | 8 | Pose |
| OHD_MAC_18 | T16 native IFP available |
T16 selection_import_t16 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -25.2954 | -0.76148 | 15 | 5 | Pose |
| OHD_MAC_10 | T14 native IFP available |
T14 selection_import_t14 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -20.3188 | -0.705627 | 12 | 7 | Pose |
| OHD_MAC_14 | T16 native IFP available |
T16 selection_import_t16 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -15.5065 | -0.790896 | 16 | 5 | Pose |
| OHD_MAC_18 | T15 native IFP available |
T15 selection_import_t15 |
0.794 | 1.000 | 0.413 | native_similarity | final_rank_score | -22.8725 | -0.77068 | 19 | 7 | Pose |
| OHD_MAC_16 | T15 native IFP available |
T15 selection_import_t15 |
0.783 | 1.000 | 0.379 | native_similarity | final_rank_score | -20.8598 | -0.706094 | 17 | 5 | Pose |
| OHD_MAC_15 | T17 native IFP available |
T17 selection_import_t17 |
0.779 | 1.000 | 0.369 | native_similarity | final_rank_score | -18.9221 | -0.724022 | 22 | 8 | Pose |
| OHD_MAC_1 | T14 native IFP available |
T14 selection_import_t14 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -25.5269 | -0.763123 | 19 | 11 | Pose |
| OHD_MAC_18 | T03 native IFP available |
T03 selection_import_t03 |
0.775 | 1.000 | 0.358 | native_similarity | final_rank_score | -27.9883 | -0.8613 | 17 | 6 | Pose |
| OHD_MAC_16 | T03 native IFP available |
T03 selection_import_t03 |
0.775 | 1.000 | 0.356 | native_similarity | final_rank_score | -21.6169 | -0.824084 | 14 | 6 | Pose |
| OHD_MAC_16 | T14 native IFP available |
T14 selection_import_t14 |
0.765 | 1.000 | 0.327 | native_similarity | final_rank_score | -21.9396 | -0.766228 | 14 | 10 | Pose |
| OHD_MAC_1 | T18 native IFP available |
T18 selection_import_t18 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -22.3155 | -0.644073 | 11 | 8 | Pose |
| OHD_MAC_1 | T15 native IFP available |
T15 selection_import_t15 |
0.763 | 1.000 | 0.324 | native_similarity | final_rank_score | -18.6415 | -0.754523 | 18 | 7 | Pose |
| OHD_MAC_14 | T17 native IFP available |
T17 selection_import_t17 |
0.760 | 1.000 | 0.314 | native_similarity | final_rank_score | -18.5309 | -0.658341 | 24 | 9 | Pose |
| OHD_MAC_12 | T19 native IFP available |
T19 selection_import_t19 |
0.753 | 1.000 | 0.295 | native_similarity | final_rank_score | -20.1566 | -1.05107 | 22 | 8 | Pose |
| OHD_MAC_13 | T19 native IFP available |
T19 selection_import_t19 |
0.753 | 1.000 | 0.295 | native_similarity | final_rank_score | -20.505 | -1.0331 | 22 | 8 | Pose |
| OHD_MAC_10 | T19 native IFP available |
T19 selection_import_t19 |
0.752 | 1.000 | 0.293 | native_similarity | final_rank_score | -23.4168 | -1.04645 | 23 | 9 | Pose |