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 | T06 | T13 | T19 |
|---|---|---|---|---|---|---|
| Z19041503 | 0.863 | 0.803 | 3 | 0.84 | 0.86 | 0.71 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19041503 | T13 native IFP available |
T13 selection_import_t13 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -29.0277 | -1.07245 | 21 | 8 | Pose |
| Z19041503 | T06 native IFP available |
T06 selection_import_t06 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -21.5801 | -0.871671 | 19 | 2 | Pose |
| Z19041503 | T19 native IFP available |
T19 selection_import_t19 |
0.709 | 1.000 | 0.169 | native_similarity | final_rank_score | -24.414 | -1.11162 | 21 | 6 | Pose |