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 | T06 | T14 | T16 | T17 |
|---|---|---|---|---|---|---|---|
| KB_HAT_50 | 0.814 | 0.766 | 4 | 0.81 | 0.75 | 0.73 | 0.78 |
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_50 | T06 native IFP available |
T06 selection_import_t06 |
0.814 | 1.000 | 0.469 | native_similarity | final_rank_score | -16.4159 | -0.80307 | 17 | 5 | Pose |
| KB_HAT_50 | T17 native IFP available |
T17 selection_import_t17 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -17.0638 | -0.806304 | 16 | 7 | Pose |
| KB_HAT_50 | T14 native IFP available |
T14 selection_import_t14 |
0.748 | 1.000 | 0.280 | native_similarity | final_rank_score | -18.8298 | -0.779733 | 15 | 5 | Pose |
| KB_HAT_50 | T16 native IFP available |
T16 selection_import_t16 |
0.727 | 1.000 | 0.220 | native_similarity | final_rank_score | -17.9347 | -0.794472 | 14 | 4 | Pose |