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 | T02 | T13 | T20 | T22 |
|---|---|---|---|---|---|---|---|
| Z56785257 | 0.903 | 0.864 | 4 | 0.81 | 0.90 | 0.86 | 0.89 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56785257 | T13 native IFP available |
T13 selection_import_t13 |
0.903 | 1.000 | 0.723 | native_similarity | final_rank_score | -26.7005 | -0.769821 | 22 | 11 | Pose |
| Z56785257 | T22 native IFP available |
T22 selection_import_t22 |
0.888 | 1.000 | 0.679 | native_similarity | final_rank_score | -30.8759 | -0.846584 | 20 | 9 | Pose |
| Z56785257 | T20 native IFP available |
T20 selection_import_t20 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -16.5688 | -0.518039 | 11 | 6 | Pose |
| Z56785257 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -26.275 | -0.718608 | 19 | 3 | Pose |