1 compounds in matrix
6 best compound-target hits listed
6 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 | T06 | T11 | T12 | T16 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0518
O=[N+](O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc([N+](=O)O)cc3Cl)cc2)cc1
|
0.900 | 0.861 | 6 | 0.88 | 0.89 | 0.87 | 0.79 | 0.90 | 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-TY0518 O=[N+](O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc([N+](=O)O)cc3Cl)cc2)cc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.900 | 1.000 | 0.713 | native_similarity | final_rank_score | -23.0267 | -0.729064 | 15 | 10 | Pose |
| NMT-TY0518 O=[N+](O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc([N+](=O)O)cc3Cl)cc2)cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.891 | 1.000 | 0.688 | native_similarity | final_rank_score | -21.8345 | -0.75749 | 17 | 8 | Pose |
| NMT-TY0518 O=[N+](O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc([N+](=O)O)cc3Cl)cc2)cc1 |
T06 native IFP available |
T06 selection_import_t06 |
0.883 | 1.000 | 0.665 | native_similarity | final_rank_score | -21.0844 | -0.800221 | 21 | 10 | Pose |
| NMT-TY0518 O=[N+](O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc([N+](=O)O)cc3Cl)cc2)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -26.0116 | -0.849732 | 15 | 9 | Pose |
| NMT-TY0518 O=[N+](O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc([N+](=O)O)cc3Cl)cc2)cc1 |
T22 native IFP available |
T22 selection_import_t22 |
0.835 | 1.000 | 0.530 | native_similarity | final_rank_score | -26.4107 | -0.912423 | 15 | 12 | Pose |
| NMT-TY0518 O=[N+](O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc([N+](=O)O)cc3Cl)cc2)cc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -20.0027 | -0.689147 | 13 | 7 | Pose |