2 compounds in matrix
6 best compound-target hits listed
6 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 | T11 | T15 | T16 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_478 | 0.858 | 0.825 | 4 | 0.79 | 0.86 | 0.83 | 0.82 | ||
| OHD_Leishmania_478 | 0.813 | 0.795 | 2 | 0.81 | 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_478 | T11 native IFP available |
T11 selection_import_t11 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -20.7311 | -0.677752 | 15 | 4 | Pose |
| OHD_Leishmania_478 | T15 native IFP available |
T15 selection_import_t15 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -26.0492 | -0.656336 | 15 | 3 | Pose |
| OHD_Leishmania_478 | T16 native IFP available |
T16 selection_import_t16 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -23.635 | -0.599989 | 19 | 2 | Pose |
| OHD_Leishmania_478 | T17 native IFP available |
T17 selection_import_t17 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -18.1486 | -0.556656 | 22 | 3 | Pose |
| OHD_Leishmania_478 | T01 native IFP available |
T01 selection_import_t01 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -24.3974 | -0.708038 | 17 | 2 | Pose |
| OHD_Leishmania_478 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -15.5814 | -0.56098 | 13 | 4 | Pose |