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 | T06 | T18 | T20 |
|---|---|---|---|---|---|---|
| OHD_Leishmania_68 | 0.854 | 0.814 | 3 | 0.85 | 0.75 | 0.84 |
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_68 | T06 native IFP available |
T06 selection_import_t06 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -20.6956 | -0.945599 | 17 | 4 | Pose |
| OHD_Leishmania_68 | T20 native IFP available |
T20 selection_import_t20 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -17.2362 | -0.802099 | 9 | 5 | Pose |
| OHD_Leishmania_68 | T18 native IFP available |
T18 selection_import_t18 |
0.748 | 1.000 | 0.280 | native_similarity | final_rank_score | -20.5759 | -0.854944 | 10 | 2 | Pose |