5 compounds in matrix
12 best compound-target hits listed
10 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_65 | T21 native IFP available |
T21 selection_import_t21 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -25.6018 | -1.07527 | 17 | 16 | Pose |
| KB_HAT_67 | T20 native IFP available |
T20 selection_import_t20 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -22.4332 | -0.545176 | 10 | 2 | Pose |
| KB_HAT_6 | T01 native IFP available |
T01 selection_import_t01 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -21.6767 | -0.878211 | 17 | 7 | Pose |
| KB_HAT_67 | T02 native IFP available |
T02 selection_import_t02 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -25.367 | -0.76336 | 18 | 2 | Pose |
| KB_HAT_67 | T01 native IFP available |
T01 selection_import_t01 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -28.9895 | -0.786359 | 19 | 3 | Pose |
| KB_HAT_64 | T14 native IFP available |
T14 selection_import_t14 |
0.829 | 1.000 | 0.510 | native_similarity | final_rank_score | -20.7333 | -0.969855 | 16 | 7 | Pose |
| KB_HAT_6 | T20 native IFP available |
T20 selection_import_t20 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -16.3948 | -0.631169 | 11 | 4 | Pose |
| KB_HAT_67 | T03 native IFP available |
T03 selection_import_t03 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -26.8363 | -0.832458 | 15 | 3 | Pose |
| KB_HAT_67 | T08 native IFP available |
T08 selection_import_t08 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -30.8274 | -0.97212 | 17 | 2 | Pose |
| KB_HAT_67 | T09 native IFP available |
T09 selection_import_t09 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -30.8426 | -0.792379 | 18 | 1 | Pose |
| KB_HAT_6 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.398 | native_similarity | final_rank_score | -18.8768 | -0.679949 | 10 | 4 | Pose |
| KB_HAT_67 | T17 native IFP available |
T17 selection_import_t17 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -24.6203 | -0.6505 | 17 | 3 | Pose |