1 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 | T08 | T10 | T13 | T14 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_191 | 0.937 | 0.870 | 6 | 0.85 | 0.93 | 0.84 | 0.77 | 0.94 | 0.88 |
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_191 | T21 native IFP available |
T21 selection_import_t21 |
0.937 | 1.000 | 0.819 | native_similarity | final_rank_score | -17.6369 | -1.05551 | 18 | 16 | Pose |
| OHD_Leishmania_191 | T10 native IFP available |
T10 selection_import_t10 |
0.931 | 1.000 | 0.803 | native_similarity | final_rank_score | -24.8236 | -1.0527 | 19 | 15 | Pose |
| OHD_Leishmania_191 | T22 native IFP available |
T22 selection_import_t22 |
0.884 | 1.000 | 0.668 | native_similarity | final_rank_score | -16.6114 | -1.15827 | 22 | 14 | Pose |
| OHD_Leishmania_191 | T08 native IFP available |
T08 selection_import_t08 |
0.853 | 1.000 | 0.580 | native_similarity | final_rank_score | -29.867 | -1.2632 | 13 | 13 | Pose |
| OHD_Leishmania_191 | T13 native IFP available |
T13 selection_import_t13 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -30.5375 | -1.34129 | 20 | 15 | Pose |
| OHD_Leishmania_191 | T14 native IFP available |
T14 selection_import_t14 |
0.772 | 1.000 | 0.347 | native_similarity | final_rank_score | -19.3626 | -0.86664 | 11 | 8 | Pose |