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 | T05 | T06 | T13 | T14 |
|---|---|---|---|---|---|---|---|
| Z31204537 | 0.860 | 0.813 | 4 | 0.83 | 0.83 | 0.86 | 0.74 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31204537 | T13 native IFP available |
T13 selection_import_t13 |
0.860 | 1.000 | 0.601 | native_similarity | final_rank_score | -30.5321 | -1.22342 | 13 | 11 | Pose |
| Z31204537 | T05 native IFP available |
T05 selection_import_t05 |
0.827 | 1.000 | 0.506 | native_similarity | final_rank_score | -31.4004 | -1.21271 | 11 | 3 | Pose |
| Z31204537 | T06 native IFP available |
T06 selection_import_t06 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -25.7013 | -1.01265 | 17 | 1 | Pose |
| Z31204537 | T14 native IFP available |
T14 selection_import_t14 |
0.741 | 1.000 | 0.260 | native_similarity | final_rank_score | -25.1728 | -1.06483 | 11 | 3 | Pose |