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 | T05 | T06 | T22 |
|---|---|---|---|---|---|---|
| Z1537384907 | 0.834 | 0.818 | 3 | 0.80 | 0.82 | 0.83 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1537384907 | T22 native IFP available |
T22 selection_import_t22 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -31.6204 | -1.2628 | 19 | 6 | Pose |
| Z1537384907 | T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -24.2391 | -0.910304 | 17 | 1 | Pose |
| Z1537384907 | T05 native IFP available |
T05 selection_import_t05 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -25.8302 | -1.13322 | 12 | 2 | Pose |