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 | T04 | T05 | T13 | T21 |
|---|---|---|---|---|---|---|---|
| Z25106961 | 0.915 | 0.865 | 4 | 0.83 | 0.82 | 0.89 | 0.92 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z25106961 | T21 native IFP available |
T21 selection_import_t21 |
0.915 | 1.000 | 0.758 | native_similarity | final_rank_score | -23.3401 | -0.926439 | 16 | 7 | Pose |
| Z25106961 | T13 native IFP available |
T13 selection_import_t13 |
0.888 | 1.000 | 0.679 | native_similarity | final_rank_score | -25.3239 | -1.08069 | 18 | 14 | Pose |
| Z25106961 | T04 native IFP available |
T04 selection_import_t04 |
0.833 | 1.000 | 0.522 | native_similarity | final_rank_score | -30.1209 | -1.20585 | 12 | 3 | Pose |
| Z25106961 | T05 native IFP available |
T05 selection_import_t05 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -27.3242 | -1.10728 | 12 | 5 | Pose |