3 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 | T02 | T05 | T06 |
|---|---|---|---|---|---|---|
| OHD_Leishmania_218 | 0.850 | 0.850 | 1 | 0.85 | ||
| OHD_Leishmania_218 | 0.823 | 0.823 | 1 | 0.82 | ||
| OHD_Leishmania_218 | 0.777 | 0.777 | 1 | 0.78 |
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_218 | T05 native IFP available |
T05 selection_import_t05 |
0.850 | 1.000 | 0.572 | native_similarity | final_rank_score | -22.3823 | -1.00373 | 18 | 9 | Pose |
| OHD_Leishmania_218 | T02 native IFP available |
T02 selection_import_t02 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -23.5529 | -0.919158 | 19 | 7 | Pose |
| OHD_Leishmania_218 | T06 native IFP available |
T06 selection_import_t06 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -23.1582 | -0.849041 | 16 | 5 | Pose |