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 | T02 | T04 | T05 |
|---|---|---|---|---|---|---|
| ulfkktlib_1378 | 0.856 | 0.853 | 3 | 0.86 | 0.86 | 0.85 |
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_1378 | T04 native IFP available |
T04 selection_import_t04 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -27.551 | -0.876315 | 15 | 5 | Pose |
| ulfkktlib_1378 | T02 native IFP available |
T02 selection_import_t02 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -25.8366 | -0.823685 | 20 | 3 | Pose |
| ulfkktlib_1378 | T05 native IFP available |
T05 selection_import_t05 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -27.9349 | -0.910395 | 16 | 10 | Pose |