2 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 | T07 | T08 | T09 |
|---|---|---|---|---|---|---|---|
| KB_HAT_176 | 0.891 | 0.891 | 1 | 0.89 | |||
| KB_HAT_176 | 0.841 | 0.815 | 3 | 0.80 | 0.81 | 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_176 | T08 native IFP available |
T08 selection_import_t08 |
0.891 | 1.000 | 0.690 | native_similarity | final_rank_score | -41.8361 | -1.03897 | 18 | 5 | Pose |
| KB_HAT_176 | T09 native IFP available |
T09 selection_import_t09 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -44.8002 | -0.793386 | 19 | 7 | Pose |
| KB_HAT_176 | T07 native IFP available |
T07 selection_import_t07 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -45.4744 | -0.961998 | 19 | 2 | Pose |
| KB_HAT_176 | T01 native IFP available |
T01 selection_import_t01 |
0.796 | 1.000 | 0.416 | native_similarity | final_rank_score | -50.681 | -0.845161 | 17 | 5 | Pose |