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 | T04 | T08 | T10 | T17 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_182 | 0.944 | 0.847 | 6 | 0.83 | 0.85 | 0.83 | 0.93 | 0.69 | 0.94 |
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_182 | T22 native IFP available |
T22 selection_import_t22 |
0.944 | 1.000 | 0.840 | native_similarity | final_rank_score | -32.0923 | -1.26397 | 21 | 10 | Pose |
| KB_HAT_182 | T10 native IFP available |
T10 selection_import_t10 |
0.928 | 1.000 | 0.795 | native_similarity | final_rank_score | -20.9441 | -0.94287 | 14 | 9 | Pose |
| KB_HAT_182 | T04 native IFP available |
T04 selection_import_t04 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -21.076 | -1.07441 | 12 | 3 | Pose |
| KB_HAT_182 | T02 native IFP available |
T02 selection_import_t02 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -17.9228 | -0.986253 | 17 | 2 | Pose |
| KB_HAT_182 | T08 native IFP available |
T08 selection_import_t08 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -31.3906 | -1.32116 | 19 | 4 | Pose |
| KB_HAT_182 | T17 native IFP available |
T17 selection_import_t17 |
0.694 | 1.000 | 0.125 | native_similarity | final_rank_score | -18.545 | -0.886047 | 15 | 6 | Pose |