1 compounds in matrix
5 best compound-target hits listed
5 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 | T11 | T12 | T13 | T18 | T22 |
|---|---|---|---|---|---|---|---|---|
| Z31786514 | 0.925 | 0.853 | 5 | 0.89 | 0.93 | 0.85 | 0.77 | 0.83 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31786514 | T12 native IFP available |
T12 selection_import_t12 |
0.925 | 1.000 | 0.787 | native_similarity | final_rank_score | -24.1742 | -0.901799 | 18 | 11 | Pose |
| Z31786514 | T11 native IFP available |
T11 selection_import_t11 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -19.9349 | -0.762157 | 18 | 4 | Pose |
| Z31786514 | T13 native IFP available |
T13 selection_import_t13 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -31.2285 | -0.911142 | 21 | 9 | Pose |
| Z31786514 | T22 native IFP available |
T22 selection_import_t22 |
0.833 | 1.000 | 0.522 | native_similarity | final_rank_score | -30.9282 | -1.03656 | 24 | 7 | Pose |
| Z31786514 | T18 native IFP available |
T18 selection_import_t18 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -22.534 | -0.71396 | 15 | 4 | Pose |