2 compounds in matrix
2 best compound-target hits listed
2 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 | T14 |
|---|---|---|---|---|---|
| OHD_Leishmania_79 | 0.847 | 0.847 | 1 | 0.85 | |
| OHD_Leishmania_79 | 0.825 | 0.825 | 1 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_79 | T11 native IFP available |
T11 selection_import_t11 |
0.847 | 1.000 | 0.563 | native_similarity | final_rank_score | -19.8786 | -0.689717 | 19 | 5 | Pose |
| OHD_Leishmania_79 | T14 native IFP available |
T14 selection_import_t14 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -16.2161 | -0.604303 | 16 | 6 | Pose |