1 compounds in matrix
3 best compound-target hits listed
3 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 | T06 | T18 |
|---|---|---|---|---|---|---|
| KB_Leish_82 | 0.844 | 0.835 | 3 | 0.84 | 0.84 | 0.82 |
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_Leish_82 | T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -25.0062 | -1.01021 | 19 | 3 | Pose |
| KB_Leish_82 | T06 native IFP available |
T06 selection_import_t06 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -15.856 | -0.859557 | 20 | 3 | Pose |
| KB_Leish_82 | T18 native IFP available |
T18 selection_import_t18 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -21.3364 | -0.798644 | 13 | 4 | Pose |