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 | T04 | T05 | T06 |
|---|---|---|---|---|---|---|
| ulfkktlib_1127 | 0.873 | 0.828 | 3 | 0.87 | 0.85 | 0.77 |
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_1127 | T04 native IFP available |
T04 selection_import_t04 |
0.873 | 1.000 | 0.636 | native_similarity | final_rank_score | -20.4716 | -0.98103 | 14 | 4 | Pose |
| ulfkktlib_1127 | T05 native IFP available |
T05 selection_import_t05 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -27.0101 | -1.23684 | 11 | 11 | Pose |
| ulfkktlib_1127 | T06 native IFP available |
T06 selection_import_t06 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -23.3698 | -0.939676 | 15 | 2 | Pose |