1 compounds in matrix
3 best compound-target hits listed
3 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 | T16 | T17 | T20 |
|---|---|---|---|---|---|---|
| KB_HAT_104 | 0.909 | 0.813 | 3 | 0.71 | 0.91 | 0.82 |
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_104 | T17 native IFP available |
T17 selection_import_t17 |
0.909 | 1.000 | 0.740 | native_similarity | final_rank_score | -17.751 | -0.777648 | 19 | 3 | Pose |
| KB_HAT_104 | T20 native IFP available |
T20 selection_import_t20 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -21.4809 | -0.711427 | 12 | 5 | Pose |
| KB_HAT_104 | T16 native IFP available |
T16 selection_import_t16 |
0.713 | 1.000 | 0.180 | native_similarity | final_rank_score | -23.483 | -0.76385 | 12 | 3 | Pose |