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 | T05 | T12 | T21 |
|---|---|---|---|---|---|---|
| ulfkktlib_3008 | 0.912 | 0.881 | 3 | 0.84 | 0.89 | 0.91 |
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_3008 | T21 native IFP available |
T21 selection_import_t21 |
0.912 | 1.000 | 0.748 | native_similarity | final_rank_score | -23.804 | -1.40512 | 15 | 15 | Pose |
| ulfkktlib_3008 | T12 native IFP available |
T12 selection_import_t12 |
0.892 | 1.000 | 0.693 | native_similarity | final_rank_score | -29.2716 | -1.68329 | 15 | 16 | Pose |
| ulfkktlib_3008 | T05 native IFP available |
T05 selection_import_t05 |
0.839 | 1.000 | 0.541 | native_similarity | final_rank_score | -32.3634 | -1.79645 | 14 | 8 | Pose |