2 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 | T13 | T16 | T17 |
|---|---|---|---|---|---|---|
| OHD_Leishmania_404 | 0.843 | 0.795 | 2 | 0.84 | 0.75 | |
| OHD_Leishmania_404 | 0.792 | 0.792 | 1 | 0.79 |
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_404 | T13 native IFP available |
T13 selection_import_t13 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -25.3121 | -0.808083 | 18 | 9 | Pose |
| OHD_Leishmania_404 | T17 native IFP available |
T17 selection_import_t17 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -27.6263 | -0.777933 | 17 | 7 | Pose |
| OHD_Leishmania_404 | T16 native IFP available |
T16 selection_import_t16 |
0.747 | 1.000 | 0.276 | native_similarity | final_rank_score | -20.1444 | -0.678769 | 13 | 4 | Pose |