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 | T07 | T20 | T22 |
|---|---|---|---|---|---|---|
| ulfkktlib_1019 | 0.922 | 0.847 | 3 | 0.79 | 0.92 | 0.83 |
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_1019 | T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -8.3295 | -0.61252 | 12 | 4 | Pose |
| ulfkktlib_1019 | T22 native IFP available |
T22 selection_import_t22 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -26.601 | -1.01416 | 22 | 9 | Pose |
| ulfkktlib_1019 | T07 native IFP available |
T07 selection_import_t07 |
0.792 | 1.000 | 0.406 | native_similarity | final_rank_score | -22.8294 | -0.990894 | 15 | 4 | Pose |