2 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 | T01 | T04 | T05 | T10 | T12 | T14 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_49 | 0.937 | 0.846 | 6 | 0.82 | 0.79 | 0.85 | 0.90 | 0.94 | 0.78 | |
| KB_Leish_49 | 0.749 | 0.749 | 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_49 | T12 native IFP available |
T12 selection_import_t12 |
0.937 | 1.000 | 0.820 | native_similarity | final_rank_score | -28.0849 | -1.11825 | 16 | 10 | Pose |
| KB_Leish_49 | T10 native IFP available |
T10 selection_import_t10 |
0.897 | 1.000 | 0.707 | native_similarity | final_rank_score | -25.7063 | -1.13563 | 16 | 10 | Pose |
| KB_Leish_49 | T05 native IFP available |
T05 selection_import_t05 |
0.853 | 1.000 | 0.580 | native_similarity | final_rank_score | -31.881 | -1.17618 | 14 | 7 | Pose |
| KB_Leish_49 | T01 native IFP available |
T01 selection_import_t01 |
0.819 | 1.000 | 0.482 | native_similarity | final_rank_score | -24.9848 | -1.07565 | 14 | 4 | Pose |
| KB_Leish_49 | T04 native IFP available |
T04 selection_import_t04 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -29.1854 | -1.08856 | 12 | 0 | Pose |
| KB_Leish_49 | T14 native IFP available |
T14 selection_import_t14 |
0.783 | 1.000 | 0.380 | native_similarity | final_rank_score | -23.7265 | -0.939156 | 11 | 5 | Pose |
| KB_Leish_49 | T19 native IFP available |
T19 selection_import_t19 |
0.749 | 1.000 | 0.283 | native_similarity | final_rank_score | -34.2108 | -1.29476 | 17 | 6 | Pose |