1 compounds in matrix
6 best compound-target hits listed
6 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 | T02 | T06 | T10 | T11 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_108 | 0.927 | 0.854 | 6 | 0.84 | 0.83 | 0.93 | 0.82 | 0.79 | 0.90 |
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_108 | T10 native IFP available |
T10 selection_import_t10 |
0.927 | 1.000 | 0.792 | native_similarity | final_rank_score | -21.9289 | -0.940757 | 17 | 9 | Pose |
| KB_HAT_108 | T20 native IFP available |
T20 selection_import_t20 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -13.3141 | -0.755038 | 10 | 4 | Pose |
| KB_HAT_108 | T02 native IFP available |
T02 selection_import_t02 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -16.9014 | -0.990653 | 19 | 5 | Pose |
| KB_HAT_108 | T06 native IFP available |
T06 selection_import_t06 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -17.1648 | -0.907212 | 20 | 4 | Pose |
| KB_HAT_108 | T11 native IFP available |
T11 selection_import_t11 |
0.821 | 1.000 | 0.489 | native_similarity | final_rank_score | -19.9899 | -0.981451 | 18 | 6 | Pose |
| KB_HAT_108 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -21.5758 | -0.826209 | 14 | 7 | Pose |