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 | T10 | T12 | T16 | T22 |
|---|---|---|---|---|---|---|---|
| KB_HAT_107 | 0.939 | 0.892 | 4 | 0.94 | 0.93 | 0.76 | 0.93 |
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_107 | T10 native IFP available |
T10 selection_import_t10 |
0.939 | 1.000 | 0.825 | native_similarity | final_rank_score | -25.0563 | -0.844383 | 16 | 11 | Pose |
| KB_HAT_107 | T22 native IFP available |
T22 selection_import_t22 |
0.935 | 1.000 | 0.813 | native_similarity | final_rank_score | -30.5978 | -1.04958 | 21 | 11 | Pose |
| KB_HAT_107 | T12 native IFP available |
T12 selection_import_t12 |
0.933 | 1.000 | 0.810 | native_similarity | final_rank_score | -24.3592 | -0.949604 | 20 | 13 | Pose |
| KB_HAT_107 | T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -19.9045 | -0.903101 | 15 | 6 | Pose |