2 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 | T07 |
|---|---|---|---|---|---|
| ulfkktlib_3459 | 0.843 | 0.843 | 1 | 0.84 | |
| ulfkktlib_3459 | 0.796 | 0.796 | 1 | 0.80 |
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_3459 | T07 native IFP available |
T07 selection_import_t07 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -20.6885 | -0.914861 | 20 | 2 | Pose |
| ulfkktlib_3459 | T03 native IFP available |
T03 selection_import_t03 |
0.796 | 1.000 | 0.416 | native_similarity | final_rank_score | -24.9285 | -0.813912 | 14 | 3 | Pose |