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 | T12 |
|---|---|---|---|---|---|---|---|
| Z18798950 | 0.938 | 0.838 | 4 | 0.79 | 0.79 | 0.83 | 0.94 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z18798950 | T12 native IFP available |
T12 selection_import_t12 |
0.938 | 1.000 | 0.824 | native_similarity | final_rank_score | -21.6865 | -0.857473 | 16 | 11 | Pose |
| Z18798950 | T03 native IFP available |
T03 selection_import_t03 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -17.6134 | -0.878902 | 16 | 4 | Pose |
| Z18798950 | T02 native IFP available |
T02 selection_import_t02 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -23.0442 | -0.871676 | 16 | 2 | Pose |
| Z18798950 | T01 native IFP available |
T01 selection_import_t01 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -26.159 | -0.807666 | 17 | 2 | Pose |