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 | T03 | T12 | T20 |
|---|---|---|---|---|---|---|
| Z19351911 | 0.942 | 0.868 | 3 | 0.84 | 0.94 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19351911 | T12 native IFP available |
T12 selection_import_t12 |
0.942 | 1.000 | 0.835 | native_similarity | final_rank_score | -28.5784 | -1.03776 | 17 | 15 | Pose |
| Z19351911 | T03 native IFP available |
T03 selection_import_t03 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -26.6192 | -0.977747 | 15 | 4 | Pose |
| Z19351911 | T20 native IFP available |
T20 selection_import_t20 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -18.5622 | -0.758989 | 11 | 7 | Pose |