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_83 | T17 native IFP available |
T17 selection_import_t17 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -17.8786 | -0.936697 | 14 | 3 | Pose |
| KB_HAT_83 | T16 native IFP available |
T16 selection_import_t16 |
0.849 | 1.000 | 0.568 | native_similarity | final_rank_score | -24.6072 | -1.03606 | 14 | 7 | Pose |
| KB_HAT_83 | T09 native IFP available |
T09 selection_import_t09 |
0.844 | 1.000 | 0.554 | native_similarity | final_rank_score | -26.2748 | -1.21774 | 19 | 5 | Pose |
| KB_HAT_83 | T11 native IFP available |
T11 selection_import_t11 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -23.2474 | -1.02853 | 18 | 4 | Pose |
| KB_HAT_83 | T06 native IFP available |
T06 selection_import_t06 |
0.820 | 1.000 | 0.487 | native_similarity | final_rank_score | -20.9389 | -1.06444 | 16 | 4 | Pose |
| KB_HAT_83 | T15 native IFP available |
T15 selection_import_t15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -24.59 | -1.09009 | 14 | 6 | Pose |
| KB_HAT_83 | T20 native IFP available |
T20 selection_import_t20 |
0.749 | 1.000 | 0.283 | native_similarity | final_rank_score | -14.6548 | -0.778157 | 8 | 5 | Pose |
| KB_HAT_83 | T19 native IFP available |
T19 selection_import_t19 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -33.3381 | -1.43171 | 20 | 9 | Pose |