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 | T07 |
|---|---|---|---|---|---|---|
| ulfkktlib_3013 | 0.820 | 0.813 | 3 | 0.81 | 0.81 | 0.82 |
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_3013 | T07 native IFP available |
T07 selection_import_t07 |
0.820 | 1.000 | 0.486 | native_similarity | final_rank_score | -32.8158 | -2.41223 | 9 | 14 | Pose |
| ulfkktlib_3013 | T04 native IFP available |
T04 selection_import_t04 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -35.3568 | -2.54017 | 6 | 12 | Pose |
| ulfkktlib_3013 | T05 native IFP available |
T05 selection_import_t05 |
0.808 | 1.000 | 0.453 | native_similarity | final_rank_score | -34.0235 | -2.45879 | 7 | 14 | Pose |