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 | T05 | T07 | T19 |
|---|---|---|---|---|---|---|
| OHD_Leishmania_76 | 0.821 | 0.821 | 1 | 0.82 | ||
| OHD_Leishmania_76 | 0.804 | 0.768 | 2 | 0.80 | 0.73 |
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_76 | T07 native IFP available |
T07 selection_import_t07 |
0.821 | 1.000 | 0.488 | native_similarity | final_rank_score | -33.9973 | -1.3966 | 15 | 3 | Pose |
| OHD_Leishmania_76 | T05 native IFP available |
T05 selection_import_t05 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -32.6846 | -1.26742 | 12 | 3 | Pose |
| OHD_Leishmania_76 | T19 native IFP available |
T19 selection_import_t19 |
0.732 | 1.000 | 0.233 | native_similarity | final_rank_score | -33.6426 | -1.35687 | 18 | 4 | Pose |