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_38 | T20 native IFP available |
T20 selection_import_t20 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -13.7163 | -0.645957 | 10 | 6 | Pose |
| KB_HAT_38 | T14 native IFP available |
T14 selection_import_t14 |
0.871 | 1.000 | 0.632 | native_similarity | final_rank_score | -21.363 | -0.738978 | 15 | 6 | Pose |
| KB_HAT_38 | T10 native IFP available |
T10 selection_import_t10 |
0.846 | 1.000 | 0.560 | native_similarity | final_rank_score | -17.8182 | -0.820696 | 13 | 7 | Pose |
| KB_HAT_38 | T11 native IFP available |
T11 selection_import_t11 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -22.7438 | -0.93284 | 16 | 5 | Pose |
| KB_HAT_38 | T18 native IFP available |
T18 selection_import_t18 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -19.808 | -0.700886 | 14 | 2 | Pose |
| KB_HAT_38 | T01 native IFP available |
T01 selection_import_t01 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -27.9034 | -0.924583 | 20 | 2 | Pose |
| KB_HAT_38 | T09 native IFP available |
T09 selection_import_t09 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -25.736 | -0.836262 | 21 | 5 | Pose |
| KB_HAT_38 | T17 native IFP available |
T17 selection_import_t17 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -23.2147 | -0.79455 | 19 | 5 | Pose |