1 compounds in matrix
2 best compound-target hits listed
2 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 | T03 | T12 |
|---|---|---|---|---|---|
| ulfkktlib_1291 | 0.896 | 0.872 | 2 | 0.85 | 0.90 |
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_1291 | T12 native IFP available |
T12 selection_import_t12 |
0.896 | 1.000 | 0.702 | native_similarity | final_rank_score | -29.1525 | -0.805552 | 18 | 15 | Pose |
| ulfkktlib_1291 | T03 native IFP available |
T03 selection_import_t03 |
0.847 | 1.000 | 0.563 | native_similarity | final_rank_score | -16.8989 | -0.691086 | 18 | 4 | Pose |