2 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 | T01 | T08 |
|---|---|---|---|---|---|
|
NMT-TY0675
[H]N([H])c1nc(SCCCc2ccccc2)nc(OCCCc2ccccc2)c1N([H])S(=O)(=O)c1ccc([N+](=O)O)cc1
|
0.913 | 0.913 | 1 | 0.91 | |
|
NMT-TY0675
[H]N([H])c1c(NS(=O)(=O)c2ccc([N+](=O)O)cc2)c(OCCCc2ccccc2)nc(SCCCc2ccccc2)[n+]1[H]
|
0.841 | 0.841 | 1 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0675 [H]N([H])c1nc(SCCCc2ccccc2)nc(OCCCc2ccccc2)c1N([H])S(=O)(=O)c1ccc([N+](=O)O)cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.913 | 1.000 | 0.752 | native_similarity | final_rank_score | -29.1931 | -0.897113 | 22 | 9 | Pose |
| NMT-TY0675 [H]N([H])c1c(NS(=O)(=O)c2ccc([N+](=O)O)cc2)c(OCCCc2ccccc2)nc(SCCCc2ccccc2)[n+]1[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -22.0345 | -0.678208 | 22 | 5 | Pose |