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 | T06 | T18 |
|---|---|---|---|---|---|---|---|
| Z29883830 | 0.859 | 0.812 | 4 | 0.81 | 0.86 | 0.80 | 0.78 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z29883830 | T05 native IFP available |
T05 selection_import_t05 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -25.6067 | -1.09972 | 12 | 6 | Pose |
| Z29883830 | T04 native IFP available |
T04 selection_import_t04 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -26.3926 | -1.03555 | 12 | 2 | Pose |
| Z29883830 | T06 native IFP available |
T06 selection_import_t06 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -21.2441 | -0.88829 | 17 | 0 | Pose |
| Z29883830 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -19.3483 | -0.789146 | 13 | 5 | Pose |