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 | T08 | T20 |
|---|---|---|---|---|---|
|
Z29468078
[H]N(C(=O)c1nc2nccc(C)n2n1)c1nc(-c2ccccn2)cs1
|
0.802 | 0.786 | 2 | 0.80 | 0.77 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z29468078 [H]N(C(=O)c1nc2nccc(C)n2n1)c1nc(-c2ccccn2)cs1 |
T08 native IFP available |
T08 selection_import_t08 |
0.802 | 1.000 | 0.434 | native_similarity | final_rank_score | -30.9539 | -1.34007 | 11 | 7 | Pose |
| Z29468078 [H]N(C(=O)c1nc2nccc(C)n2n1)c1nc(-c2ccccn2)cs1 |
T20 native IFP available |
T20 selection_import_t20 |
0.769 | 1.000 | 0.341 | native_similarity | final_rank_score | -17.8618 | -0.909164 | 10 | 7 | Pose |