2 compounds in matrix
9 best compound-target hits listed
9 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 | T04 | T06 | T07 | T08 | T11 | T16 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0562
[H]N([H])c1nc(N([H])[H])[n+]([H])cc1NS(=O)(=O)c1ccc(N([H])C(C)=O)cc1
|
0.919 | 0.840 | 5 | 0.80 | 0.80 | 0.92 | 0.90 | 0.78 | ||||
|
NMT-TY0562
[H]N([H])c1ncc(NS(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(N([H])[H])n1
|
0.902 | 0.853 | 4 | 0.90 | 0.89 | 0.75 | 0.87 |
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-TY0562 [H]N([H])c1nc(N([H])[H])[n+]([H])cc1NS(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T07 native IFP available |
T07 selection_import_t07 |
0.919 | 1.000 | 0.769 | native_similarity | final_rank_score | -30.1885 | -1.49349 | 16 | 10 | Pose |
| NMT-TY0562 [H]N([H])c1ncc(NS(=O)(=O)c2ccc(N([H])C(C)=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 | -25.3727 | -1.24137 | 13 | 6 | Pose |
| NMT-TY0562 [H]N([H])c1nc(N([H])[H])[n+]([H])cc1NS(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -29.9963 | -1.46166 | 16 | 9 | Pose |
| NMT-TY0562 [H]N([H])c1ncc(NS(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(N([H])[H])n1 |
T06 native IFP available |
T06 selection_import_t06 |
0.887 | 1.000 | 0.676 | native_similarity | final_rank_score | -18.1033 | -1.05343 | 20 | 8 | Pose |
| NMT-TY0562 [H]N([H])c1ncc(NS(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(N([H])[H])n1 |
T20 native IFP available |
T20 selection_import_t20 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -19.7272 | -0.948695 | 10 | 6 | Pose |
| NMT-TY0562 [H]N([H])c1nc(N([H])[H])[n+]([H])cc1NS(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.800 | 1.000 | 0.429 | native_similarity | final_rank_score | -23.3606 | -1.18394 | 19 | 11 | Pose |
| NMT-TY0562 [H]N([H])c1nc(N([H])[H])[n+]([H])cc1NS(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.800 | 1.000 | 0.429 | native_similarity | final_rank_score | -23.1368 | -1.19357 | 19 | 11 | Pose |
| NMT-TY0562 [H]N([H])c1nc(N([H])[H])[n+]([H])cc1NS(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.778 | 1.000 | 0.365 | native_similarity | final_rank_score | -22.8829 | -1.1435 | 15 | 7 | Pose |
| NMT-TY0562 [H]N([H])c1ncc(NS(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(N([H])[H])n1 |
T16 native IFP available |
T16 selection_import_t16 |
0.749 | 1.000 | 0.283 | native_similarity | final_rank_score | -22.7772 | -1.0463 | 12 | 9 | Pose |