2 compounds in matrix
4 best compound-target hits listed
4 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 | T11 | T13 | T14 | T18 |
|---|---|---|---|---|---|---|---|
| OHD_TB2023_4 | 0.844 | 0.803 | 2 | 0.84 | 0.76 | ||
| OHD_Leishmania_235 | 0.780 | 0.772 | 2 | 0.78 | 0.76 |
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_TB2023_4 | T11 native IFP available |
T11 selection_import_t11 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -31.3363 | -0.833236 | 20 | 6 | Pose |
| OHD_Leishmania_235 | T14 native IFP available |
T14 selection_import_t14 |
0.780 | 1.000 | 0.372 | native_similarity | final_rank_score | -30.0565 | -0.698458 | 14 | 7 | Pose |
| OHD_Leishmania_235 | T18 native IFP available |
T18 selection_import_t18 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -22.4241 | -0.625556 | 11 | 6 | Pose |
| OHD_TB2023_4 | T13 native IFP available |
T13 selection_import_t13 |
0.762 | 1.000 | 0.320 | native_similarity | final_rank_score | -24.8549 | -0.895719 | 21 | 6 | Pose |