1 compounds in matrix
12 best compound-target hits listed
12 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 | T04 | T06 | T08 | T09 | T12 | T13 | T17 | T19 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0943
[H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCc2ccccc2)n1[H]
|
0.890 | 0.821 | 12 | 0.79 | 0.78 | 0.85 | 0.80 | 0.87 | 0.86 | 0.77 | 0.85 | 0.89 | 0.78 | 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-TY0943 [H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCc2ccccc2)n1[H] |
T13 native IFP available |
T13 selection_import_t13 |
0.890 | 1.000 | 0.684 | native_similarity | final_rank_score | -22.256 | -0.9861 | 23 | 10 | Pose |
| NMT-TY0943 [H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCc2ccccc2)n1[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -25.451 | -0.845126 | 14 | 13 | Pose |
| NMT-TY0943 [H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCc2ccccc2)n1[H] |
T06 native IFP available |
T06 selection_import_t06 |
0.869 | 1.000 | 0.625 | native_similarity | final_rank_score | -24.8294 | -0.859526 | 17 | 4 | Pose |
| NMT-TY0943 [H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCc2ccccc2)n1[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -34.6979 | -1.16289 | 15 | 10 | Pose |
| NMT-TY0943 [H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCc2ccccc2)n1[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.853 | 1.000 | 0.581 | native_similarity | final_rank_score | -23.7962 | -1.07823 | 13 | 10 | Pose |
| NMT-TY0943 [H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCc2ccccc2)n1[H] |
T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -25.9968 | -0.967058 | 17 | 4 | Pose |
| NMT-TY0943 [H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCc2ccccc2)n1[H] |
T04 native IFP available |
T04 selection_import_t04 |
0.800 | 1.000 | 0.429 | native_similarity | final_rank_score | -26.5786 | -0.956826 | 13 | 1 | Pose |
| NMT-TY0943 [H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCc2ccccc2)n1[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.788 | 1.000 | 0.393 | native_similarity | final_rank_score | -27.2349 | -1.0068 | 15 | 6 | Pose |
| NMT-TY0943 [H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCc2ccccc2)n1[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.784 | 1.000 | 0.382 | native_similarity | final_rank_score | -24.2166 | -0.827695 | 20 | 8 | Pose |
| NMT-TY0943 [H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCc2ccccc2)n1[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -27.1972 | -0.978854 | 14 | 6 | Pose |
| NMT-TY0943 [H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCc2ccccc2)n1[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.765 | 1.000 | 0.329 | native_similarity | final_rank_score | -26.9955 | -0.93103 | 12 | 10 | Pose |
| NMT-TY0943 [H]N([H])c1c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCc2ccccc2)n1[H] |
T19 native IFP available |
T19 selection_import_t19 |
0.754 | 1.000 | 0.297 | native_similarity | final_rank_score | -33.1271 | -1.18094 | 21 | 8 | Pose |