1 compounds in matrix
19 best compound-target hits listed
19 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 | T05 | T06 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T16 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0929
[H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCc2ccccc2)nc1=O
|
0.894 | 0.813 | 19 | 0.77 | 0.79 | 0.86 | 0.80 | 0.88 | 0.81 | 0.77 | 0.85 | 0.81 | 0.87 | 0.89 | 0.76 | 0.75 | 0.76 | 0.76 | 0.73 | 0.89 | 0.86 | 0.83 |
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-TY0929 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCc2ccccc2)nc1=O |
T20 native IFP available |
T20 selection_import_t20 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -22.7627 | -0.795238 | 12 | 7 | Pose |
| NMT-TY0929 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCc2ccccc2)nc1=O |
T13 native IFP available |
T13 selection_import_t13 |
0.893 | 1.000 | 0.694 | native_similarity | final_rank_score | -30.5291 | -1.0563 | 17 | 13 | Pose |
| NMT-TY0929 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCc2ccccc2)nc1=O |
T05 native IFP available |
T05 selection_import_t05 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -28.5719 | -1.03583 | 12 | 7 | Pose |
| NMT-TY0929 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCc2ccccc2)nc1=O |
T12 native IFP available |
T12 selection_import_t12 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -25.6924 | -1.16188 | 15 | 10 | Pose |
| NMT-TY0929 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCc2ccccc2)nc1=O |
T21 native IFP available |
T21 selection_import_t21 |
0.863 | 1.000 | 0.609 | native_similarity | final_rank_score | -24.9728 | -0.997905 | 15 | 12 | Pose |
| NMT-TY0929 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCc2ccccc2)nc1=O |
T03 native IFP available |
T03 selection_import_t03 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -28.0126 | -1.10356 | 18 | 4 | Pose |
| NMT-TY0929 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCc2ccccc2)nc1=O |
T10 native IFP available |
T10 selection_import_t10 |
0.851 | 1.000 | 0.575 | native_similarity | final_rank_score | -19.6641 | -0.937498 | 12 | 16 | Pose |
| NMT-TY0929 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCc2ccccc2)nc1=O |
T22 native IFP available |
T22 selection_import_t22 |
0.828 | 1.000 | 0.509 | native_similarity | final_rank_score | -28.5533 | -1.17836 | 21 | 9 | Pose |
| NMT-TY0929 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCc2ccccc2)nc1=O |
T11 native IFP available |
T11 selection_import_t11 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -29.4161 | -0.986167 | 20 | 5 | Pose |
| NMT-TY0929 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCc2ccccc2)nc1=O |
T06 native IFP available |
T06 selection_import_t06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -18.7308 | -0.906394 | 16 | 3 | Pose |
| NMT-TY0929 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCc2ccccc2)nc1=O |
T04 native IFP available |
T04 selection_import_t04 |
0.800 | 1.000 | 0.429 | native_similarity | final_rank_score | -25.6036 | -0.978913 | 13 | 2 | Pose |
| NMT-TY0929 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCc2ccccc2)nc1=O |
T02 native IFP available |
T02 selection_import_t02 |
0.788 | 1.000 | 0.393 | native_similarity | final_rank_score | -29.6312 | -1.04631 | 15 | 5 | Pose |
| NMT-TY0929 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCc2ccccc2)nc1=O |
T01 native IFP available |
T01 selection_import_t01 |
0.775 | 1.000 | 0.357 | native_similarity | final_rank_score | -31.1016 | -1.12247 | 15 | 6 | Pose |
| NMT-TY0929 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCc2ccccc2)nc1=O |
T09 native IFP available |
T09 selection_import_t09 |
0.771 | 1.000 | 0.347 | native_similarity | final_rank_score | -28.9361 | -1.13317 | 15 | 12 | Pose |
| NMT-TY0929 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCc2ccccc2)nc1=O |
T14 native IFP available |
T14 selection_import_t14 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -21.1312 | -0.859379 | 16 | 9 | Pose |
| NMT-TY0929 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCc2ccccc2)nc1=O |
T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -26.8524 | -0.909529 | 16 | 10 | Pose |
| NMT-TY0929 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCc2ccccc2)nc1=O |
T18 native IFP available |
T18 selection_import_t18 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -21.6991 | -0.849572 | 14 | 9 | Pose |
| NMT-TY0929 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCc2ccccc2)nc1=O |
T15 native IFP available |
T15 selection_import_t15 |
0.753 | 1.000 | 0.295 | native_similarity | final_rank_score | -25.8372 | -0.89302 | 15 | 8 | Pose |
| NMT-TY0929 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCc2ccccc2)nc1=O |
T19 native IFP available |
T19 selection_import_t19 |
0.732 | 1.000 | 0.235 | native_similarity | final_rank_score | -35.8435 | -1.239 | 17 | 9 | Pose |