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 | T11 | T16 | T17 |
|---|---|---|---|---|---|---|
| Z123660746 | 0.850 | 0.779 | 3 | 0.85 | 0.73 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z123660746 | T11 native IFP available |
T11 selection_import_t11 |
0.850 | 1.000 | 0.573 | native_similarity | final_rank_score | -23.1171 | -0.970864 | 18 | 5 | Pose |
| Z123660746 | T17 native IFP available |
T17 selection_import_t17 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -20.4542 | -0.919619 | 17 | 3 | Pose |
| Z123660746 | T16 native IFP available |
T16 selection_import_t16 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -26.7322 | -1.06853 | 12 | 5 | Pose |