1 compounds in matrix
1 best compound-target hits listed
1 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 | T15 |
|---|---|---|---|---|
|
NMT-TY0828
[H]N([H])c1ncn([H])c(=O)c1N(S(=O)(=O)c1ccc([N+](=O)O)cc1)S(=O)(=O)c1ccc([N+](=O)O)cc1
|
0.862 | 0.862 | 1 | 0.86 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0828 [H]N([H])c1ncn([H])c(=O)c1N(S(=O)(=O)c1ccc([N+](=O)O)cc1)S(=O)(=O)c1ccc([N+](=O)O)cc1 |
T15 native IFP available |
T15 selection_import_t15 |
0.862 | 1.000 | 0.606 | native_similarity | final_rank_score | -24.308 | -0.706477 | 17 | 8 | Pose |