1 compounds in matrix
2 best compound-target hits listed
2 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 | T21 | T22 |
|---|---|---|---|---|---|
| Z1541815088 | 0.935 | 0.846 | 2 | 0.94 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1541815088 | T21 native IFP available |
T21 selection_import_t21 |
0.935 | 1.000 | 0.816 | native_similarity | final_rank_score | -19.9343 | -1.16256 | 17 | 10 | Pose |
| Z1541815088 | T22 native IFP available |
T22 selection_import_t22 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -25.2759 | -1.45772 | 17 | 11 | Pose |