1 compounds in matrix
5 best compound-target hits listed
5 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 | T04 | T10 | T11 | T14 | T20 |
|---|---|---|---|---|---|---|---|---|
| Z57329641 | 0.951 | 0.849 | 5 | 0.85 | 0.95 | 0.76 | 0.77 | 0.91 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57329641 | T10 native IFP available |
T10 selection_import_t10 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -26.9752 | -1.23884 | 18 | 14 | Pose |
| Z57329641 | T20 native IFP available |
T20 selection_import_t20 |
0.910 | 1.000 | 0.743 | native_similarity | final_rank_score | -18.3576 | -0.848466 | 9 | 8 | Pose |
| Z57329641 | T04 native IFP available |
T04 selection_import_t04 |
0.853 | 1.000 | 0.581 | native_similarity | final_rank_score | -22.8799 | -1.24718 | 15 | 2 | Pose |
| Z57329641 | T14 native IFP available |
T14 selection_import_t14 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -19.6438 | -1.02187 | 15 | 7 | Pose |
| Z57329641 | T11 native IFP available |
T11 selection_import_t11 |
0.762 | 1.000 | 0.321 | native_similarity | final_rank_score | -21.142 | -1.17959 | 16 | 8 | Pose |