1 compounds in matrix
3 best compound-target hits listed
3 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 | T06 | T11 | T12 |
|---|---|---|---|---|---|---|
| ulfkktlib_901 | 0.890 | 0.825 | 3 | 0.79 | 0.79 | 0.89 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_901 | T12 native IFP available |
T12 selection_import_t12 |
0.890 | 1.000 | 0.687 | native_similarity | final_rank_score | -28.564 | -1.33206 | 18 | 8 | Pose |
| ulfkktlib_901 | T11 native IFP available |
T11 selection_import_t11 |
0.795 | 1.000 | 0.413 | native_similarity | final_rank_score | -26.0884 | -1.23571 | 14 | 5 | Pose |
| ulfkktlib_901 | T06 native IFP available |
T06 selection_import_t06 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -23.1846 | -1.08614 | 16 | 0 | Pose |