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 | T09 | T13 | T14 |
|---|---|---|---|---|---|---|
| Z1541759501 | 0.865 | 0.814 | 3 | 0.78 | 0.87 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1541759501 | T13 native IFP available |
T13 selection_import_t13 |
0.865 | 1.000 | 0.616 | native_similarity | final_rank_score | -26.7194 | -1.0065 | 24 | 4 | Pose |
| Z1541759501 | T14 native IFP available |
T14 selection_import_t14 |
0.796 | 1.000 | 0.418 | native_similarity | final_rank_score | -18.2508 | -0.751552 | 11 | 5 | Pose |
| Z1541759501 | T09 native IFP available |
T09 selection_import_t09 |
0.782 | 1.000 | 0.376 | native_similarity | final_rank_score | -23.9259 | -0.840162 | 16 | 7 | Pose |