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 | T03 | T11 | T17 |
|---|---|---|---|---|---|---|
| KB_Leish_65 | 0.889 | 0.841 | 3 | 0.89 | 0.83 | 0.80 |
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_65 | T03 native IFP available |
T03 selection_import_t03 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -24.2304 | -0.817819 | 18 | 7 | Pose |
| KB_Leish_65 | T11 native IFP available |
T11 selection_import_t11 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -19.5282 | -0.7188 | 17 | 2 | Pose |
| KB_Leish_65 | T17 native IFP available |
T17 selection_import_t17 |
0.804 | 1.000 | 0.439 | native_similarity | final_rank_score | -17.0211 | -0.666924 | 19 | 6 | Pose |