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 | T10 | T14 | T21 |
|---|---|---|---|---|---|---|
| Z19674272 | 0.923 | 0.879 | 3 | 0.92 | 0.81 | 0.91 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19674272 | T10 native IFP available |
T10 selection_import_t10 |
0.923 | 1.000 | 0.781 | native_similarity | final_rank_score | -18.8413 | -0.836388 | 15 | 11 | Pose |
| Z19674272 | T21 native IFP available |
T21 selection_import_t21 |
0.908 | 1.000 | 0.736 | native_similarity | final_rank_score | -11.9675 | -0.81355 | 16 | 8 | Pose |
| Z19674272 | T14 native IFP available |
T14 selection_import_t14 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -18.69 | -0.747253 | 15 | 7 | Pose |