13 compounds in matrix
56 best compound-target hits listed
20 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 | T04 | T05 | T06 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_181 | 0.957 | 0.884 | 9 | 0.91 | 0.85 | 0.86 | 0.86 | 0.91 | 0.96 | 0.88 | 0.78 | 0.95 | |||||||||||
| KB_HAT_182 | 0.944 | 0.847 | 6 | 0.83 | 0.85 | 0.83 | 0.93 | 0.69 | 0.94 | ||||||||||||||
| KB_HAT_184 | 0.922 | 0.832 | 4 | 0.83 | 0.92 | 0.82 | 0.76 | ||||||||||||||||
| KB_HAT_187 | 0.908 | 0.825 | 10 | 0.84 | 0.86 | 0.82 | 0.81 | 0.84 | 0.91 | 0.82 | 0.80 | 0.78 | 0.77 | ||||||||||
| KB_HAT_186 | 0.890 | 0.842 | 2 | 0.89 | 0.79 | ||||||||||||||||||
| KB_HAT_186 | 0.877 | 0.841 | 6 | 0.84 | 0.86 | 0.82 | 0.88 | 0.84 | 0.80 | ||||||||||||||
| KB_HAT_185 | 0.865 | 0.818 | 6 | 0.79 | 0.86 | 0.84 | 0.80 | 0.80 | 0.81 | ||||||||||||||
| KB_HAT_183 | 0.862 | 0.815 | 3 | 0.86 | 0.81 | 0.77 | |||||||||||||||||
| KB_HAT_18 | 0.821 | 0.764 | 4 | 0.82 | 0.75 | 0.79 | 0.70 | ||||||||||||||||
| KB_HAT_185 | 0.808 | 0.794 | 2 | 0.81 | 0.78 | ||||||||||||||||||
| KB_HAT_188 | 0.802 | 0.775 | 2 | 0.80 | 0.75 | ||||||||||||||||||
| KB_HAT_189 | 0.763 | 0.763 | 1 | 0.76 | |||||||||||||||||||
| KB_HAT_189 | 0.733 | 0.733 | 1 | 0.73 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_181 | T10 native IFP available |
T10 selection_import_t10 |
0.957 | 1.000 | 0.877 | native_similarity | final_rank_score | -21.9275 | -1.03292 | 16 | 13 | Pose |
| KB_HAT_181 | T22 native IFP available |
T22 selection_import_t22 |
0.953 | 1.000 | 0.865 | native_similarity | final_rank_score | -32.4281 | -1.32151 | 23 | 13 | Pose |
| KB_HAT_182 | T22 native IFP available |
T22 selection_import_t22 |
0.944 | 1.000 | 0.840 | native_similarity | final_rank_score | -32.0923 | -1.26397 | 21 | 10 | Pose |
| KB_HAT_182 | T10 native IFP available |
T10 selection_import_t10 |
0.928 | 1.000 | 0.795 | native_similarity | final_rank_score | -20.9441 | -0.94287 | 14 | 9 | Pose |
| KB_HAT_184 | T12 native IFP available |
T12 selection_import_t12 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -24.433 | -1.06174 | 18 | 10 | Pose |
| KB_HAT_187 | T12 native IFP available |
T12 selection_import_t12 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -27.7545 | -1.16369 | 18 | 7 | Pose |
| KB_HAT_181 | T09 native IFP available |
T09 selection_import_t09 |
0.907 | 1.000 | 0.733 | native_similarity | final_rank_score | -25.6628 | -1.01508 | 16 | 7 | Pose |
| KB_HAT_181 | T01 native IFP available |
T01 selection_import_t01 |
0.906 | 1.000 | 0.732 | native_similarity | final_rank_score | -23.1832 | -1.0168 | 18 | 5 | Pose |
| KB_HAT_186 | T11 native IFP available |
T11 selection_import_t11 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -25.4126 | -1.15614 | 14 | 6 | Pose |
| KB_HAT_181 | T11 native IFP available |
T11 selection_import_t11 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -18.0641 | -0.980049 | 16 | 5 | Pose |
| KB_HAT_186 | T09 native IFP available |
T09 selection_import_t09 |
0.877 | 1.000 | 0.650 | native_similarity | final_rank_score | -24.3289 | -1.11276 | 18 | 4 | Pose |
| KB_HAT_185 | T11 native IFP available |
T11 selection_import_t11 |
0.865 | 1.000 | 0.613 | native_similarity | final_rank_score | -18.1972 | -0.998783 | 16 | 7 | Pose |
| KB_HAT_186 | T02 native IFP available |
T02 selection_import_t02 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -20.8724 | -1.11735 | 18 | 2 | Pose |
| KB_HAT_181 | T08 native IFP available |
T08 selection_import_t08 |
0.862 | 1.000 | 0.607 | native_similarity | final_rank_score | -30.942 | -1.34289 | 20 | 5 | Pose |
| KB_HAT_183 | T04 native IFP available |
T04 selection_import_t04 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -22.331 | -0.94498 | 14 | 5 | Pose |
| KB_HAT_181 | T05 native IFP available |
T05 selection_import_t05 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -29.9812 | -1.16496 | 12 | 11 | Pose |
| KB_HAT_187 | T05 native IFP available |
T05 selection_import_t05 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -24.8275 | -1.05791 | 12 | 7 | Pose |
| KB_HAT_181 | T04 native IFP available |
T04 selection_import_t04 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -20.7112 | -1.08422 | 12 | 3 | Pose |
| KB_HAT_182 | T04 native IFP available |
T04 selection_import_t04 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -21.076 | -1.07441 | 12 | 3 | Pose |
| KB_HAT_185 | T13 native IFP available |
T13 selection_import_t13 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -22.9902 | -1.05527 | 22 | 9 | Pose |
| KB_HAT_187 | T11 native IFP available |
T11 selection_import_t11 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -20.3586 | -0.921618 | 16 | 4 | Pose |
| KB_HAT_186 | T01 native IFP available |
T01 selection_import_t01 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -23.2936 | -1.15872 | 16 | 3 | Pose |
| KB_HAT_187 | T02 native IFP available |
T02 selection_import_t02 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -23.0809 | -0.937703 | 20 | 2 | Pose |
| KB_HAT_186 | T13 native IFP available |
T13 selection_import_t13 |
0.836 | 1.000 | 0.531 | native_similarity | final_rank_score | -23.9938 | -1.17453 | 17 | 5 | Pose |
| KB_HAT_182 | T02 native IFP available |
T02 selection_import_t02 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -17.9228 | -0.986253 | 17 | 2 | Pose |
| KB_HAT_182 | T08 native IFP available |
T08 selection_import_t08 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -31.3906 | -1.32116 | 19 | 4 | Pose |
| KB_HAT_184 | T04 native IFP available |
T04 selection_import_t04 |
0.828 | 1.000 | 0.509 | native_similarity | final_rank_score | -22.0823 | -1.0853 | 13 | 4 | Pose |
| KB_HAT_186 | T06 native IFP available |
T06 selection_import_t06 |
0.825 | 1.000 | 0.499 | native_similarity | final_rank_score | -22.6829 | -1.13326 | 18 | 2 | Pose |
| KB_HAT_18 | T04 native IFP available |
T04 selection_import_t04 |
0.821 | 1.000 | 0.489 | native_similarity | final_rank_score | -21.7702 | -0.920154 | 13 | 5 | Pose |
| KB_HAT_187 | T06 native IFP available |
T06 selection_import_t06 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -19.4943 | -0.941489 | 20 | 2 | Pose |
| KB_HAT_187 | T14 native IFP available |
T14 selection_import_t14 |
0.818 | 1.000 | 0.480 | native_similarity | final_rank_score | -23.2836 | -0.83535 | 14 | 3 | Pose |
| KB_HAT_184 | T13 native IFP available |
T13 selection_import_t13 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -23.6622 | -1.19184 | 17 | 9 | Pose |
| KB_HAT_187 | T07 native IFP available |
T07 selection_import_t07 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -30.2193 | -1.13802 | 18 | 3 | Pose |
| KB_HAT_183 | T05 native IFP available |
T05 selection_import_t05 |
0.810 | 1.000 | 0.457 | native_similarity | final_rank_score | -28.5081 | -0.962538 | 16 | 10 | Pose |
| KB_HAT_185 | T04 native IFP available |
T04 selection_import_t04 |
0.808 | 1.000 | 0.452 | native_similarity | final_rank_score | -22.1434 | -0.946556 | 14 | 9 | Pose |
| KB_HAT_185 | T18 native IFP available |
T18 selection_import_t18 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -20.1478 | -0.851435 | 11 | 6 | Pose |
| KB_HAT_185 | T16 native IFP available |
T16 selection_import_t16 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -22.1713 | -0.921814 | 19 | 5 | Pose |
| KB_HAT_188 | T06 native IFP available |
T06 selection_import_t06 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -22.3226 | -1.01707 | 17 | 2 | Pose |
| KB_HAT_186 | T14 native IFP available |
T14 selection_import_t14 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -18.037 | -0.962226 | 14 | 8 | Pose |
| KB_HAT_185 | T17 native IFP available |
T17 selection_import_t17 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -21.24 | -0.950138 | 21 | 5 | Pose |
| KB_HAT_187 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -22.294 | -0.881947 | 13 | 5 | Pose |
| KB_HAT_186 | T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -13.1552 | -0.846262 | 11 | 5 | Pose |
| KB_HAT_18 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -25.8828 | -0.991054 | 15 | 8 | Pose |
| KB_HAT_185 | T01 native IFP available |
T01 selection_import_t01 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -26.4653 | -1.18883 | 17 | 8 | Pose |
| KB_HAT_181 | T18 native IFP available |
T18 selection_import_t18 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -14.3909 | -0.799775 | 12 | 4 | Pose |
| KB_HAT_185 | T14 native IFP available |
T14 selection_import_t14 |
0.780 | 1.000 | 0.372 | native_similarity | final_rank_score | -15.3194 | -0.857551 | 14 | 8 | Pose |
| KB_HAT_187 | T17 native IFP available |
T17 selection_import_t17 |
0.779 | 1.000 | 0.369 | native_similarity | final_rank_score | -19.122 | -0.824677 | 22 | 4 | Pose |
| KB_HAT_183 | T14 native IFP available |
T14 selection_import_t14 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -9.39962 | -0.737854 | 13 | 8 | Pose |
| KB_HAT_187 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -24.4564 | -0.939455 | 14 | 5 | Pose |
| KB_HAT_189 | T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -21.8279 | -0.81807 | 14 | 3 | Pose |
| KB_HAT_184 | T18 native IFP available |
T18 selection_import_t18 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -15.1942 | -0.795235 | 12 | 4 | Pose |
| KB_HAT_188 | T19 native IFP available |
T19 selection_import_t19 |
0.749 | 1.000 | 0.283 | native_similarity | final_rank_score | -26.8193 | -1.28965 | 17 | 5 | Pose |
| KB_HAT_18 | T15 native IFP available |
T15 selection_import_t15 |
0.745 | 1.000 | 0.272 | native_similarity | final_rank_score | -25.0514 | -0.953717 | 11 | 6 | Pose |
| KB_HAT_189 | T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.236 | native_similarity | final_rank_score | -28.7613 | -1.10756 | 20 | 4 | Pose |
| KB_HAT_18 | T19 native IFP available |
T19 selection_import_t19 |
0.701 | 1.000 | 0.146 | native_similarity | final_rank_score | -35.2953 | -1.28946 | 21 | 10 | Pose |
| KB_HAT_182 | T17 native IFP available |
T17 selection_import_t17 |
0.694 | 1.000 | 0.125 | native_similarity | final_rank_score | -18.545 | -0.886047 | 15 | 6 | Pose |