1 compounds in matrix
7 best compound-target hits listed
7 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 | T02 | T03 | T10 | T11 | T15 | T17 |
|---|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0581
[H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])nc(O)n([H])c2=O)cc1
|
0.861 | 0.814 | 7 | 0.85 | 0.86 | 0.84 | 0.86 | 0.77 | 0.80 | 0.71 |
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-TY0581 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])nc(O)n([H])c2=O)cc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.861 | 1.000 | 0.603 | native_similarity | final_rank_score | -26.4017 | -1.29978 | 16 | 8 | Pose |
| NMT-TY0581 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])nc(O)n([H])c2=O)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -22.0905 | -1.27482 | 13 | 15 | Pose |
| NMT-TY0581 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])nc(O)n([H])c2=O)cc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -25.3455 | -1.37348 | 15 | 8 | Pose |
| NMT-TY0581 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])nc(O)n([H])c2=O)cc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -27.9146 | -1.40534 | 14 | 11 | Pose |
| NMT-TY0581 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])nc(O)n([H])c2=O)cc1 |
T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -23.6443 | -1.25601 | 16 | 10 | Pose |
| NMT-TY0581 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])nc(O)n([H])c2=O)cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.766 | 1.000 | 0.332 | native_similarity | final_rank_score | -22.6868 | -1.18283 | 14 | 9 | Pose |
| NMT-TY0581 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(N([H])[H])nc(O)n([H])c2=O)cc1 |
T17 native IFP available |
T17 selection_import_t17 |
0.713 | 1.000 | 0.180 | native_similarity | final_rank_score | -24.6517 | -1.16238 | 12 | 13 | Pose |