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 | T21 |
|---|---|---|---|---|---|---|
| Z28270217 | 0.889 | 0.861 | 3 | 0.81 | 0.88 | 0.89 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z28270217 | T21 native IFP available |
T21 selection_import_t21 |
0.889 | 1.000 | 0.684 | native_similarity | final_rank_score | -26.4433 | -1.02566 | 17 | 6 | Pose |
| Z28270217 | T06 native IFP available |
T06 selection_import_t06 |
0.880 | 1.000 | 0.657 | native_similarity | final_rank_score | -19.646 | -0.933482 | 18 | 2 | Pose |
| Z28270217 | T02 native IFP available |
T02 selection_import_t02 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -26.4873 | -1.01866 | 18 | 2 | Pose |