1 compounds in matrix
11 best compound-target hits listed
11 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 | T06 | T08 | T10 | T11 | T12 | T16 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0950
[H]N([H])c1c(N([H])S(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCCc2ccccc2)n1[H]
|
0.925 | 0.834 | 11 | 0.77 | 0.80 | 0.86 | 0.91 | 0.88 | 0.86 | 0.75 | 0.93 | 0.85 | 0.78 | 0.79 |
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-TY0950 [H]N([H])c1c(N([H])S(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCCc2ccccc2)n1[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.925 | 1.000 | 0.787 | native_similarity | final_rank_score | -27.9587 | -1.09518 | 19 | 10 | Pose |
| NMT-TY0950 [H]N([H])c1c(N([H])S(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCCc2ccccc2)n1[H] |
T06 native IFP available |
T06 selection_import_t06 |
0.913 | 1.000 | 0.752 | native_similarity | final_rank_score | -20.4231 | -0.871094 | 21 | 9 | Pose |
| NMT-TY0950 [H]N([H])c1c(N([H])S(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCCc2ccccc2)n1[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.880 | 1.000 | 0.656 | native_similarity | final_rank_score | -30.3874 | -1.13622 | 14 | 8 | Pose |
| NMT-TY0950 [H]N([H])c1c(N([H])S(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCCc2ccccc2)n1[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.858 | 1.000 | 0.594 | native_similarity | final_rank_score | -20.1411 | -0.818782 | 15 | 11 | Pose |
| NMT-TY0950 [H]N([H])c1c(N([H])S(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCCc2ccccc2)n1[H] |
T03 native IFP available |
T03 selection_import_t03 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -27.1237 | -0.919501 | 18 | 4 | Pose |
| NMT-TY0950 [H]N([H])c1c(N([H])S(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCCc2ccccc2)n1[H] |
T16 native IFP available |
T16 selection_import_t16 |
0.849 | 1.000 | 0.568 | native_similarity | final_rank_score | -24.2965 | -0.778884 | 14 | 7 | Pose |
| NMT-TY0950 [H]N([H])c1c(N([H])S(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCCc2ccccc2)n1[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -25.9011 | -0.955566 | 16 | 5 | Pose |
| NMT-TY0950 [H]N([H])c1c(N([H])S(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCCc2ccccc2)n1[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -19.385 | -0.695293 | 15 | 7 | Pose |
| NMT-TY0950 [H]N([H])c1c(N([H])S(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCCc2ccccc2)n1[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.784 | 1.000 | 0.382 | native_similarity | final_rank_score | -26.972 | -0.791884 | 20 | 11 | Pose |
| NMT-TY0950 [H]N([H])c1c(N([H])S(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCCc2ccccc2)n1[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.769 | 1.000 | 0.341 | native_similarity | final_rank_score | -29.2983 | -0.898773 | 18 | 11 | Pose |
| NMT-TY0950 [H]N([H])c1c(N([H])S(=O)(=O)c2cccc([N+](=O)O)c2)c(=O)nc(SCCc2ccccc2)n1[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.749 | 1.000 | 0.283 | native_similarity | final_rank_score | -24.4665 | -0.791328 | 18 | 8 | Pose |