4 compounds in matrix
5 best compound-target hits listed
5 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 | T04 | T05 | T07 | T12 | T22 |
|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_16 | 0.911 | 0.864 | 2 | 0.91 | 0.82 | |||
| OHD_Leishmania_162 | 0.847 | 0.847 | 1 | 0.85 | ||||
| OHD_Leishmania_161 | 0.837 | 0.837 | 1 | 0.84 | ||||
| OHD_Leishmania_162 | 0.775 | 0.775 | 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_16 | T12 native IFP available |
T12 selection_import_t12 |
0.911 | 1.000 | 0.747 | native_similarity | final_rank_score | -31.4204 | -1.34294 | 19 | 10 | Pose |
| OHD_Leishmania_162 | T04 native IFP available |
T04 selection_import_t04 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -25.8508 | -1.68838 | 12 | 5 | Pose |
| OHD_Leishmania_161 | T07 native IFP available |
T07 selection_import_t07 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -28.6292 | -1.78462 | 12 | 12 | Pose |
| OHD_Leishmania_16 | T22 native IFP available |
T22 selection_import_t22 |
0.817 | 1.000 | 0.477 | native_similarity | final_rank_score | -31.8429 | -1.37538 | 14 | 12 | Pose |
| OHD_Leishmania_162 | T05 native IFP available |
T05 selection_import_t05 |
0.775 | 1.000 | 0.358 | native_similarity | final_rank_score | -26.4139 | -1.74687 | 15 | 6 | Pose |