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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC552 | T20 native IFP available |
T20 selection_import_t20 |
0.956 | 1.000 | 0.874 | native_similarity | final_rank_score | -8.35862 | -0.767501 | 8 | 6 | Pose |
| TC552 | T11 native IFP available |
T11 selection_import_t11 |
0.925 | 1.000 | 0.786 | native_similarity | final_rank_score | -19.5221 | -0.876137 | 16 | 8 | Pose |
| TC552 | T09 native IFP available |
T09 selection_import_t09 |
0.872 | 1.000 | 0.633 | native_similarity | final_rank_score | -16.1562 | -1.06213 | 17 | 7 | Pose |
| TC552 | T04 native IFP available |
T04 selection_import_t04 |
0.856 | 1.000 | 0.589 | native_similarity | final_rank_score | -15.1919 | -0.986889 | 13 | 5 | Pose |
| TC552 | T06 native IFP available |
T06 selection_import_t06 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -24.1167 | -0.953072 | 20 | 1 | Pose |
| TC552 | T13 native IFP available |
T13 selection_import_t13 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -26.2453 | -1.02531 | 17 | 10 | Pose |
| TC552 | T14 native IFP available |
T14 selection_import_t14 |
0.780 | 1.000 | 0.372 | native_similarity | final_rank_score | -24.6827 | -0.913959 | 14 | 6 | Pose |