1 compounds in matrix
4 best compound-target hits listed
4 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 | T06 | T09 | T11 |
|---|---|---|---|---|---|---|---|
| KB_HAT_113 | 0.858 | 0.835 | 4 | 0.86 | 0.83 | 0.82 | 0.84 |
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_HAT_113 | T01 native IFP available |
T01 selection_import_t01 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -21.6122 | -1.04464 | 17 | 7 | Pose |
| KB_HAT_113 | T11 native IFP available |
T11 selection_import_t11 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -16.0728 | -1.02656 | 17 | 6 | Pose |
| KB_HAT_113 | T06 native IFP available |
T06 selection_import_t06 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -19.1939 | -1.06878 | 17 | 5 | Pose |
| KB_HAT_113 | T09 native IFP available |
T09 selection_import_t09 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -22.1844 | -1.02712 | 19 | 7 | Pose |