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 | T03 | T06 | T15 |
|---|---|---|---|---|---|---|
| KB_Leish_127 | 0.843 | 0.801 | 3 | 0.79 | 0.84 | 0.77 |
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_127 | T06 native IFP available |
T06 selection_import_t06 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -22.1 | -0.94386 | 18 | 0 | Pose |
| KB_Leish_127 | T03 native IFP available |
T03 selection_import_t03 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -25.4369 | -1.06356 | 11 | 7 | Pose |
| KB_Leish_127 | T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -22.4238 | -0.972192 | 15 | 7 | Pose |