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 | T12 | T16 |
|---|---|---|---|---|---|---|
| Z28180197 | 0.938 | 0.859 | 3 | 0.94 | 0.91 | 0.73 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z28180197 | T10 native IFP available |
T10 selection_import_t10 |
0.938 | 1.000 | 0.822 | native_similarity | final_rank_score | -33.2017 | -0.994674 | 16 | 8 | Pose |
| Z28180197 | T12 native IFP available |
T12 selection_import_t12 |
0.911 | 1.000 | 0.745 | native_similarity | final_rank_score | -39.9981 | -1.16332 | 17 | 10 | Pose |
| Z28180197 | T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -23.0885 | -0.984819 | 13 | 5 | Pose |