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 | T06 | T08 |
|---|---|---|---|---|---|---|
| Z215393742 | 0.881 | 0.838 | 3 | 0.88 | 0.79 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z215393742 | T02 native IFP available |
T02 selection_import_t02 |
0.881 | 1.000 | 0.660 | native_similarity | final_rank_score | -26.9009 | -1.13905 | 18 | 1 | Pose |
| Z215393742 | T08 native IFP available |
T08 selection_import_t08 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -33.5198 | -1.34851 | 13 | 2 | Pose |
| Z215393742 | T06 native IFP available |
T06 selection_import_t06 |
0.794 | 1.000 | 0.412 | native_similarity | final_rank_score | -24.4749 | -1.04159 | 15 | 1 | Pose |