1 compounds in matrix
4 best compound-target hits listed
4 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 | T01 | T08 | T20 | T21 |
|---|---|---|---|---|---|---|---|
| Z29467806 | 0.882 | 0.826 | 4 | 0.82 | 0.83 | 0.77 | 0.88 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z29467806 | T21 native IFP available |
T21 selection_import_t21 |
0.882 | 1.000 | 0.663 | native_similarity | final_rank_score | -21.7658 | -0.822171 | 16 | 10 | Pose |
| Z29467806 | T08 native IFP available |
T08 selection_import_t08 |
0.835 | 1.000 | 0.528 | native_similarity | final_rank_score | -31.6306 | -1.06776 | 15 | 4 | Pose |
| Z29467806 | T01 native IFP available |
T01 selection_import_t01 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -19.2544 | -0.850274 | 17 | 4 | Pose |
| Z29467806 | T20 native IFP available |
T20 selection_import_t20 |
0.769 | 1.000 | 0.341 | native_similarity | final_rank_score | -23.4674 | -0.667785 | 10 | 7 | Pose |