2 compounds in matrix
8 best compound-target hits listed
8 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.
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_86 | T08 native IFP available |
T08 selection_import_t08 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -29.4533 | -1.07268 | 18 | 10 | Pose |
| KB_HAT_86 | T15 native IFP available |
T15 selection_import_t15 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -22.998 | -0.815467 | 15 | 9 | Pose |
| KB_HAT_86 | T20 native IFP available |
T20 selection_import_t20 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -19.9457 | -0.671014 | 12 | 6 | Pose |
| KB_HAT_86 | T01 native IFP available |
T01 selection_import_t01 |
0.806 | 1.000 | 0.446 | native_similarity | final_rank_score | -30.2781 | -1.01311 | 16 | 7 | Pose |
| KB_HAT_86 | T09 native IFP available |
T09 selection_import_t09 |
0.802 | 1.000 | 0.436 | native_similarity | final_rank_score | -24.9503 | -0.840368 | 18 | 9 | Pose |
| KB_HAT_86 | T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -19.8372 | -0.696913 | 12 | 5 | Pose |
| KB_HAT_86 | T02 native IFP available |
T02 selection_import_t02 |
0.794 | 1.000 | 0.411 | native_similarity | final_rank_score | -28.9132 | -0.980348 | 16 | 7 | Pose |
| KB_HAT_86 | T17 native IFP available |
T17 selection_import_t17 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -22.5247 | -0.793793 | 17 | 5 | Pose |