1 compounds in matrix
3 best compound-target hits listed
3 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 | T11 | T12 | T20 |
|---|---|---|---|---|---|---|
| Z44349751 | 0.931 | 0.885 | 3 | 0.87 | 0.93 | 0.86 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44349751 | T12 native IFP available |
T12 selection_import_t12 |
0.931 | 1.000 | 0.804 | native_similarity | final_rank_score | -33.6719 | -1.35521 | 16 | 13 | Pose |
| Z44349751 | T11 native IFP available |
T11 selection_import_t11 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -23.3964 | -1.00775 | 18 | 4 | Pose |
| Z44349751 | T20 native IFP available |
T20 selection_import_t20 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -19.8646 | -0.77712 | 11 | 5 | Pose |