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 | T09 | T12 |
|---|---|---|---|---|---|
|
NMT-TY0702
[H]N([H])c1nc(SCC(C)C)n([H])c(=O)c1N([H])S(=O)(=O)c1ccc([N+](=O)O)cc1
|
0.920 | 0.846 | 2 | 0.77 | 0.92 |
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-TY0702 [H]N([H])c1nc(SCC(C)C)n([H])c(=O)c1N([H])S(=O)(=O)c1ccc([N+](=O)O)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.920 | 1.000 | 0.772 | native_similarity | final_rank_score | -26.4327 | -1.05383 | 15 | 12 | Pose |
| NMT-TY0702 [H]N([H])c1nc(SCC(C)C)n([H])c(=O)c1N([H])S(=O)(=O)c1ccc([N+](=O)O)cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.771 | 1.000 | 0.347 | native_similarity | final_rank_score | -26.5945 | -0.99634 | 15 | 10 | Pose |