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 | T21 |
|---|---|---|---|---|---|---|
| Z27682971 | 0.949 | 0.937 | 3 | 0.94 | 0.95 | 0.92 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z27682971 | T12 native IFP available |
T12 selection_import_t12 |
0.949 | 1.000 | 0.854 | native_similarity | final_rank_score | -27.3775 | -1.28168 | 16 | 14 | Pose |
| Z27682971 | T10 native IFP available |
T10 selection_import_t10 |
0.943 | 1.000 | 0.838 | native_similarity | final_rank_score | -24.2333 | -1.01326 | 17 | 13 | Pose |
| Z27682971 | T21 native IFP available |
T21 selection_import_t21 |
0.920 | 1.000 | 0.770 | native_similarity | final_rank_score | -22.9667 | -1.0785 | 15 | 13 | Pose |