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 | T02 | T03 | T05 |
|---|---|---|---|---|---|---|---|
| Z25248573 | 0.879 | 0.838 | 4 | 0.81 | 0.81 | 0.88 | 0.85 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z25248573 | T03 native IFP available |
T03 selection_import_t03 |
0.879 | 1.000 | 0.655 | native_similarity | final_rank_score | -26.7042 | -0.800991 | 17 | 2 | Pose |
| Z25248573 | T05 native IFP available |
T05 selection_import_t05 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -29.1368 | -0.863929 | 14 | 2 | Pose |
| Z25248573 | T01 native IFP available |
T01 selection_import_t01 |
0.812 | 1.000 | 0.462 | native_similarity | final_rank_score | -25.6684 | -0.755627 | 16 | 1 | Pose |
| Z25248573 | T02 native IFP available |
T02 selection_import_t02 |
0.812 | 1.000 | 0.462 | native_similarity | final_rank_score | -27.6564 | -0.784261 | 16 | 1 | Pose |