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 | T13 | T14 |
|---|---|---|---|---|---|---|
| Z57018794 | 0.870 | 0.832 | 3 | 0.87 | 0.86 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57018794 | T12 native IFP available |
T12 selection_import_t12 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -26.224 | -1.20965 | 15 | 10 | Pose |
| Z57018794 | T13 native IFP available |
T13 selection_import_t13 |
0.865 | 1.000 | 0.613 | native_similarity | final_rank_score | -27.427 | -1.27885 | 16 | 7 | Pose |
| Z57018794 | T14 native IFP available |
T14 selection_import_t14 |
0.760 | 1.000 | 0.316 | native_similarity | final_rank_score | -18.4942 | -0.95631 | 10 | 6 | Pose |