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 | T02 | T16 |
|---|---|---|---|---|---|
|
Z275022622
[H]N(C(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)C(=O)CC(C)(C)C2)c1nsc(-c2ccccc2)n1
|
0.815 | 0.807 | 2 | 0.80 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z275022622 [H]N(C(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)C(=O)CC(C)(C)C2)c1nsc(-c2ccccc2)n1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -24.1203 | -0.584722 | 16 | 2 | Pose |
| Z275022622 [H]N(C(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)C(=O)CC(C)(C)C2)c1nsc(-c2ccccc2)n1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -26.4287 | -0.688299 | 18 | 0 | Pose |