2 compounds in matrix
6 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 | T07 | T08 | T10 | T11 | T20 |
|---|---|---|---|---|---|---|---|---|
| KB_Leish_138 | 0.893 | 0.828 | 5 | 0.79 | 0.79 | 0.89 | 0.89 | 0.78 |
| KB_Leish_138 | 0.799 | 0.799 | 1 | 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_138 | T10 native IFP available |
T10 selection_import_t10 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -16.7461 | -0.826819 | 15 | 8 | Pose |
| KB_Leish_138 | T11 native IFP available |
T11 selection_import_t11 |
0.886 | 1.000 | 0.674 | native_similarity | final_rank_score | -21.2543 | -0.786115 | 14 | 5 | Pose |
| KB_Leish_138 | T20 native IFP available |
T20 selection_import_t20 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -13.3133 | -0.610644 | 10 | 5 | Pose |
| KB_Leish_138 | T08 native IFP available |
T08 selection_import_t08 |
0.793 | 1.000 | 0.409 | native_similarity | final_rank_score | -27.1701 | -1.03453 | 17 | 4 | Pose |
| KB_Leish_138 | T07 native IFP available |
T07 selection_import_t07 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -25.0502 | -1.00211 | 17 | 3 | Pose |
| KB_Leish_138 | T20 native IFP available |
T20 selection_import_t20 |
0.779 | 1.000 | 0.369 | native_similarity | final_rank_score | -14.3882 | -0.602994 | 8 | 5 | Pose |