3 compounds in matrix
6 best compound-target hits listed
6 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC89 | T22 native IFP available |
T22 selection_import_t22 |
0.905 | 1.000 | 0.730 | native_similarity | final_rank_score | -34.1649 | -1.03286 | 25 | 9 | Pose |
| TC89 | T13 native IFP available |
T13 selection_import_t13 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -30.2554 | -0.94179 | 20 | 9 | Pose |
| TC89 | T11 native IFP available |
T11 selection_import_t11 |
0.836 | 1.000 | 0.530 | native_similarity | final_rank_score | -26.4674 | -0.767728 | 18 | 6 | Pose |
| TC89 | T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -28.1356 | -0.868873 | 18 | 6 | Pose |
| TC89 | T14 native IFP available |
T14 selection_import_t14 |
0.808 | 1.000 | 0.450 | native_similarity | final_rank_score | -26.1072 | -0.746106 | 16 | 7 | Pose |
| TC89 | T02 native IFP available |
T02 selection_import_t02 |
0.775 | 1.000 | 0.356 | native_similarity | final_rank_score | -21.5305 | -0.831146 | 17 | 4 | Pose |