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 | T02 | T11 |
|---|---|---|---|---|---|---|
| OHD_Leishmania_86 | 0.855 | 0.847 | 3 | 0.83 | 0.85 | 0.86 |
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_86 | T11 native IFP available |
T11 selection_import_t11 |
0.855 | 1.000 | 0.587 | native_similarity | final_rank_score | -27.8612 | -0.683057 | 19 | 4 | Pose |
| OHD_Leishmania_86 | T02 native IFP available |
T02 selection_import_t02 |
0.851 | 1.000 | 0.575 | native_similarity | final_rank_score | -25.1988 | -0.751092 | 21 | 1 | Pose |
| OHD_Leishmania_86 | T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -31.3784 | -0.885863 | 20 | 6 | Pose |