3 compounds in matrix
7 best compound-target hits listed
7 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 | T06 | T07 | T08 | T14 | T15 | T16 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_175 | 0.945 | 0.897 | 3 | 0.89 | 0.85 | 0.94 | ||||
| KB_Leish_175 | 0.853 | 0.830 | 2 | 0.85 | 0.81 | |||||
| KB_Leish_175 | 0.838 | 0.829 | 2 | 0.84 | 0.82 |
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_175 | T20 native IFP available |
T20 selection_import_t20 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -19.2659 | -0.655271 | 9 | 4 | Pose |
| KB_Leish_175 | T08 native IFP available |
T08 selection_import_t08 |
0.894 | 1.000 | 0.698 | native_similarity | final_rank_score | -29.0726 | -1.15574 | 19 | 6 | Pose |
| KB_Leish_175 | T07 native IFP available |
T07 selection_import_t07 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -24.5383 | -1.03476 | 21 | 5 | Pose |
| KB_Leish_175 | T15 native IFP available |
T15 selection_import_t15 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -26.5447 | -0.828367 | 15 | 7 | Pose |
| KB_Leish_175 | T06 native IFP available |
T06 selection_import_t06 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -17.9194 | -0.785771 | 19 | 6 | Pose |
| KB_Leish_175 | T16 native IFP available |
T16 selection_import_t16 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -25.5014 | -0.791061 | 15 | 6 | Pose |
| KB_Leish_175 | T14 native IFP available |
T14 selection_import_t14 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -21.882 | -0.783264 | 12 | 6 | Pose |