2 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.
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_98 | T20 native IFP available |
T20 selection_import_t20 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -23.6303 | -0.766642 | 11 | 7 | Pose |
| KB_HAT_98 | T03 native IFP available |
T03 selection_import_t03 |
0.895 | 1.000 | 0.699 | native_similarity | final_rank_score | -24.8124 | -1.03678 | 18 | 4 | Pose |
| KB_HAT_98 | T15 native IFP available |
T15 selection_import_t15 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -27.572 | -0.968109 | 15 | 7 | Pose |
| KB_HAT_98 | T16 native IFP available |
T16 selection_import_t16 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -20.4226 | -0.893989 | 15 | 9 | Pose |
| KB_HAT_98 | T14 native IFP available |
T14 selection_import_t14 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -23.5077 | -0.920236 | 13 | 8 | Pose |
| KB_HAT_98 | T18 native IFP available |
T18 selection_import_t18 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -24.789 | -0.863675 | 11 | 5 | Pose |
| KB_HAT_98 | T19 native IFP available |
T19 selection_import_t19 |
0.765 | 1.000 | 0.327 | native_similarity | final_rank_score | -35.8251 | -1.2851 | 19 | 9 | Pose |