1 compounds in matrix
2 best compound-target hits listed
2 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 | T12 | T21 |
|---|---|---|---|---|---|
|
Z51712868
Cc1ccccc1-c1noc(/C(C#N)=C\c2ccc3c(c2)OCCO3)n1
|
0.852 | 0.845 | 2 | 0.85 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z51712868 Cc1ccccc1-c1noc(/C(C#N)=C\c2ccc3c(c2)OCCO3)n1 |
T12 native IFP available |
T12 selection_import_t12 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -29.3453 | -1.05671 | 15 | 7 | Pose |
| Z51712868 Cc1ccccc1-c1noc(/C(C#N)=C\c2ccc3c(c2)OCCO3)n1 |
T21 native IFP available |
T21 selection_import_t21 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -25.6127 | -0.930282 | 16 | 7 | Pose |