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 | T01 | T02 | T06 | T18 | T22 |
|---|---|---|---|---|---|---|---|---|
| Z56261632 | 0.907 | 0.839 | 5 | 0.86 | 0.88 | 0.79 | 0.76 | 0.91 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56261632 | T22 native IFP available |
T22 selection_import_t22 |
0.907 | 1.000 | 0.734 | native_similarity | final_rank_score | -35.0845 | -1.50262 | 22 | 13 | Pose |
| Z56261632 | T02 native IFP available |
T02 selection_import_t02 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -22.3479 | -1.07904 | 19 | 6 | Pose |
| Z56261632 | T01 native IFP available |
T01 selection_import_t01 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -26.806 | -1.2551 | 18 | 5 | Pose |
| Z56261632 | T06 native IFP available |
T06 selection_import_t06 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -19.8378 | -0.978615 | 16 | 4 | Pose |
| Z56261632 | T18 native IFP available |
T18 selection_import_t18 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -17.8569 | -0.868531 | 14 | 6 | Pose |