1 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 | T10 | T12 |
|---|---|---|---|---|---|---|
| KB_Leish_142 | 0.892 | 0.876 | 3 | 0.85 | 0.89 | 0.89 |
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_142 | T10 native IFP available |
T10 selection_import_t10 |
0.892 | 1.000 | 0.691 | native_similarity | final_rank_score | -19.8682 | -0.93662 | 14 | 14 | Pose |
| KB_Leish_142 | T12 native IFP available |
T12 selection_import_t12 |
0.889 | 1.000 | 0.682 | native_similarity | final_rank_score | -28.7494 | -1.03041 | 15 | 6 | Pose |
| KB_Leish_142 | T05 native IFP available |
T05 selection_import_t05 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -28.2968 | -1.11591 | 12 | 6 | Pose |