6 compounds in matrix
20 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 | T03 | T05 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56902329 | 0.929 | 0.833 | 3 | 0.82 | 0.75 | 0.93 | |||||||||||||||||
| Z56902329 | 0.926 | 0.841 | 6 | 0.89 | 0.85 | 0.86 | 0.77 | 0.75 | 0.93 | ||||||||||||||
| Z56902329 | 0.919 | 0.829 | 3 | 0.92 | 0.77 | 0.80 | |||||||||||||||||
| Z56902329 | 0.870 | 0.851 | 4 | 0.82 | 0.87 | 0.87 | 0.84 | ||||||||||||||||
| Z56902329 | 0.848 | 0.819 | 2 | 0.85 | 0.79 | ||||||||||||||||||
| Z56902329 | 0.793 | 0.784 | 2 | 0.78 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56902329 | T20 native IFP available |
T20 selection_import_t20 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -17.2509 | -0.798133 | 11 | 8 | Pose |
| Z56902329 | T21 native IFP available |
T21 selection_import_t21 |
0.926 | 1.000 | 0.790 | native_similarity | final_rank_score | -19.3868 | -0.986813 | 15 | 11 | Pose |
| Z56902329 | T07 native IFP available |
T07 selection_import_t07 |
0.919 | 1.000 | 0.769 | native_similarity | final_rank_score | -35.2318 | -1.35258 | 16 | 12 | Pose |
| Z56902329 | T10 native IFP available |
T10 selection_import_t10 |
0.887 | 1.000 | 0.678 | native_similarity | final_rank_score | -19.4368 | -0.941479 | 16 | 7 | Pose |
| Z56902329 | T05 native IFP available |
T05 selection_import_t05 |
0.870 | 1.000 | 0.630 | native_similarity | final_rank_score | -25.4493 | -1.11621 | 15 | 10 | Pose |
| Z56902329 | T08 native IFP available |
T08 selection_import_t08 |
0.869 | 1.000 | 0.625 | native_similarity | final_rank_score | -32.4838 | -1.41825 | 20 | 10 | Pose |
| Z56902329 | T13 native IFP available |
T13 selection_import_t13 |
0.859 | 1.000 | 0.596 | native_similarity | final_rank_score | -29.9558 | -1.21974 | 15 | 8 | Pose |
| Z56902329 | T12 native IFP available |
T12 selection_import_t12 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -19.1339 | -1.05976 | 16 | 4 | Pose |
| Z56902329 | T02 native IFP available |
T02 selection_import_t02 |
0.848 | 1.000 | 0.564 | native_similarity | final_rank_score | -28.7599 | -1.20593 | 22 | 5 | Pose |
| Z56902329 | T09 native IFP available |
T09 selection_import_t09 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -22.1946 | -1.08744 | 19 | 5 | Pose |
| Z56902329 | T01 native IFP available |
T01 selection_import_t01 |
0.824 | 1.000 | 0.497 | native_similarity | final_rank_score | -27.1638 | -1.28593 | 21 | 5 | Pose |
| Z56902329 | T03 native IFP available |
T03 selection_import_t03 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -22.2147 | -1.05369 | 19 | 10 | Pose |
| Z56902329 | T22 native IFP available |
T22 selection_import_t22 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -34.0855 | -1.33147 | 20 | 12 | Pose |
| Z56902329 | T17 native IFP available |
T17 selection_import_t17 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -26.9316 | -0.958641 | 16 | 6 | Pose |
| Z56902329 | T14 native IFP available |
T14 selection_import_t14 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -22.9123 | -1.07306 | 13 | 8 | Pose |
| Z56902329 | T11 native IFP available |
T11 selection_import_t11 |
0.776 | 1.000 | 0.359 | native_similarity | final_rank_score | -30.3653 | -1.11199 | 16 | 8 | Pose |
| Z56902329 | T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -17.5011 | -0.964958 | 15 | 6 | Pose |
| Z56902329 | T18 native IFP available |
T18 selection_import_t18 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -20.3371 | -0.8999 | 10 | 5 | Pose |
| Z56902329 | T16 native IFP available |
T16 selection_import_t16 |
0.749 | 1.000 | 0.283 | native_similarity | final_rank_score | -18.0178 | -0.938909 | 12 | 4 | Pose |
| Z56902329 | T19 native IFP available |
T19 selection_import_t19 |
0.748 | 1.000 | 0.281 | native_similarity | final_rank_score | -33.2096 | -1.26749 | 13 | 7 | Pose |