1 compounds in matrix
2 best compound-target hits listed
2 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 | T13 | T22 |
|---|---|---|---|---|---|
| KB_HAT_84 | 0.893 | 0.855 | 2 | 0.82 | 0.89 |
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_84 | T22 native IFP available |
T22 selection_import_t22 |
0.893 | 1.000 | 0.694 | native_similarity | final_rank_score | -33.0892 | -1.08514 | 21 | 8 | Pose |
| KB_HAT_84 | T13 native IFP available |
T13 selection_import_t13 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -28.2842 | -1.00869 | 17 | 6 | Pose |