2 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56792679 | T10 native IFP available |
T10 selection_import_t10 |
0.923 | 1.000 | 0.781 | native_similarity | final_rank_score | -21.8103 | -1.2056 | 15 | 10 | Pose |
| Z56792679 | T04 native IFP available |
T04 selection_import_t04 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -18.7263 | -1.16836 | 11 | 1 | Pose |
| Z56792679 | T14 native IFP available |
T14 selection_import_t14 |
0.772 | 1.000 | 0.348 | native_similarity | final_rank_score | -19.9588 | -1.06331 | 12 | 3 | Pose |
| Z56792679 | T16 native IFP available |
T16 selection_import_t16 |
0.714 | 1.000 | 0.184 | native_similarity | final_rank_score | -20.6485 | -1.139 | 11 | 5 | Pose |