2 compounds in matrix
5 best compound-target hits listed
5 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 | T06 | T09 | T18 | T19 |
|---|---|---|---|---|---|---|---|---|
| KB_Leish_92 | 0.847 | 0.794 | 4 | 0.85 | 0.78 | 0.78 | 0.77 | |
| Z33480205 | 0.754 | 0.754 | 1 | 0.75 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_92 | T05 native IFP available |
T05 selection_import_t05 |
0.847 | 1.000 | 0.564 | native_similarity | final_rank_score | -30.2628 | -1.11668 | 15 | 6 | Pose |
| KB_Leish_92 | T18 native IFP available |
T18 selection_import_t18 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -22.3273 | -0.812186 | 12 | 7 | Pose |
| KB_Leish_92 | T06 native IFP available |
T06 selection_import_t06 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -22.7391 | -0.843224 | 16 | 1 | Pose |
| KB_Leish_92 | T19 native IFP available |
T19 selection_import_t19 |
0.772 | 1.000 | 0.348 | native_similarity | final_rank_score | -30.8884 | -1.19648 | 17 | 7 | Pose |
| Z33480205 | T09 native IFP available |
T09 selection_import_t09 |
0.754 | 1.000 | 0.297 | native_similarity | final_rank_score | -30.2454 | -1.06666 | 15 | 6 | Pose |