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 | T12 | T19 | T22 |
|---|---|---|---|---|---|---|
| Z118508076 | 0.891 | 0.827 | 3 | 0.89 | 0.72 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z118508076 | T12 native IFP available |
T12 selection_import_t12 |
0.891 | 1.000 | 0.687 | native_similarity | final_rank_score | -36.4577 | -1.12198 | 17 | 7 | Pose |
| Z118508076 | T22 native IFP available |
T22 selection_import_t22 |
0.871 | 1.000 | 0.632 | native_similarity | final_rank_score | -40.0712 | -1.37015 | 19 | 6 | Pose |
| Z118508076 | T19 native IFP available |
T19 selection_import_t19 |
0.718 | 1.000 | 0.195 | native_similarity | final_rank_score | -28.6657 | -1.29947 | 17 | 3 | Pose |