1 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.
| Compound | Best | Mean | Targets | T10 | T12 | T13 | T14 | T19 | T21 |
|---|---|---|---|---|---|---|---|---|---|
| TC270 | 0.938 | 0.862 | 6 | 0.93 | 0.94 | 0.87 | 0.78 | 0.72 | 0.93 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC270 | T12 native IFP available |
T12 selection_import_t12 |
0.938 | 1.000 | 0.823 | native_similarity | final_rank_score | -25.8283 | -1.42417 | 14 | 12 | Pose |
| TC270 | T10 native IFP available |
T10 selection_import_t10 |
0.932 | 1.000 | 0.805 | native_similarity | final_rank_score | -22.3208 | -1.34456 | 18 | 11 | Pose |
| TC270 | T21 native IFP available |
T21 selection_import_t21 |
0.926 | 1.000 | 0.790 | native_similarity | final_rank_score | -22.4487 | -1.26901 | 15 | 11 | Pose |
| TC270 | T13 native IFP available |
T13 selection_import_t13 |
0.871 | 1.000 | 0.631 | native_similarity | final_rank_score | -21.2342 | -1.32061 | 16 | 9 | Pose |
| TC270 | T14 native IFP available |
T14 selection_import_t14 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -20.6703 | -1.2496 | 15 | 6 | Pose |
| TC270 | T19 native IFP available |
T19 selection_import_t19 |
0.719 | 1.000 | 0.197 | native_similarity | final_rank_score | -29.5379 | -1.53302 | 16 | 12 | Pose |