1 compounds in matrix
7 best compound-target hits listed
7 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 | T01 | T03 | T08 | T13 | T14 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_168 | 0.881 | 0.823 | 7 | 0.82 | 0.79 | 0.86 | 0.88 | 0.80 | 0.74 | 0.86 |
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_168 | T13 native IFP available |
T13 selection_import_t13 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -29.5936 | -0.936356 | 20 | 8 | Pose |
| KB_HAT_168 | T20 native IFP available |
T20 selection_import_t20 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -19.4566 | -0.629683 | 13 | 5 | Pose |
| KB_HAT_168 | T08 native IFP available |
T08 selection_import_t08 |
0.858 | 1.000 | 0.596 | native_similarity | final_rank_score | -34.5245 | -1.07805 | 17 | 5 | Pose |
| KB_HAT_168 | T01 native IFP available |
T01 selection_import_t01 |
0.820 | 1.000 | 0.487 | native_similarity | final_rank_score | -23.3425 | -0.837583 | 16 | 4 | Pose |
| KB_HAT_168 | T14 native IFP available |
T14 selection_import_t14 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -21.9795 | -0.757045 | 12 | 6 | Pose |
| KB_HAT_168 | T03 native IFP available |
T03 selection_import_t03 |
0.794 | 1.000 | 0.412 | native_similarity | final_rank_score | -24.588 | -0.896013 | 17 | 3 | Pose |
| KB_HAT_168 | T19 native IFP available |
T19 selection_import_t19 |
0.741 | 1.000 | 0.260 | native_similarity | final_rank_score | -27.2872 | -1.03529 | 20 | 6 | Pose |