1 compounds in matrix
4 best compound-target hits listed
4 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 | T04 | T07 | T17 | T22 |
|---|---|---|---|---|---|---|---|
|
NMT-TY0540
[H]N([H])c1nc(O)c(N([H])S(=O)(=O)c2ccc([N+](=O)O)cc2)c(N([H])[H])n1
|
0.902 | 0.832 | 4 | 0.90 | 0.90 | 0.74 | 0.78 |
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-TY0540 [H]N([H])c1nc(O)c(N([H])S(=O)(=O)c2ccc([N+](=O)O)cc2)c(N([H])[H])n1 |
T04 native IFP available |
T04 selection_import_t04 |
0.902 | 1.000 | 0.719 | native_similarity | final_rank_score | -27.2745 | -1.30176 | 13 | 8 | Pose |
| NMT-TY0540 [H]N([H])c1nc(O)c(N([H])S(=O)(=O)c2ccc([N+](=O)O)cc2)c(N([H])[H])n1 |
T07 native IFP available |
T07 selection_import_t07 |
0.900 | 1.000 | 0.716 | native_similarity | final_rank_score | -27.6162 | -1.3755 | 17 | 12 | Pose |
| NMT-TY0540 [H]N([H])c1nc(O)c(N([H])S(=O)(=O)c2ccc([N+](=O)O)cc2)c(N([H])[H])n1 |
T22 native IFP available |
T22 selection_import_t22 |
0.783 | 1.000 | 0.381 | native_similarity | final_rank_score | -23.3445 | -1.37066 | 21 | 16 | Pose |
| NMT-TY0540 [H]N([H])c1nc(O)c(N([H])S(=O)(=O)c2ccc([N+](=O)O)cc2)c(N([H])[H])n1 |
T17 native IFP available |
T17 selection_import_t17 |
0.741 | 1.000 | 0.259 | native_similarity | final_rank_score | -21.5807 | -1.02662 | 16 | 12 | Pose |