1 compounds in matrix
16 best compound-target hits listed
16 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 | T11 | T12 | T13 | T15 | T17 | T18 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0920
[H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCCc2ccccc2)nc1=O
|
0.939 | 0.842 | 16 | 0.80 | 0.81 | 0.75 | 0.83 | 0.79 | 0.87 | 0.80 | 0.89 | 0.88 | 0.88 | 0.87 | 0.76 | 0.81 | 0.91 | 0.94 | 0.90 |
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-TY0920 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCCc2ccccc2)nc1=O |
T21 native IFP available |
T21 selection_import_t21 |
0.939 | 1.000 | 0.825 | native_similarity | final_rank_score | -34.1213 | -0.961348 | 17 | 11 | Pose |
| NMT-TY0920 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCCc2ccccc2)nc1=O |
T20 native IFP available |
T20 selection_import_t20 |
0.910 | 1.000 | 0.743 | native_similarity | final_rank_score | -25.7042 | -0.681525 | 9 | 8 | Pose |
| NMT-TY0920 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCCc2ccccc2)nc1=O |
T22 native IFP available |
T22 selection_import_t22 |
0.895 | 1.000 | 0.700 | native_similarity | final_rank_score | -30.3675 | -1.24397 | 26 | 11 | Pose |
| NMT-TY0920 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCCc2ccccc2)nc1=O |
T11 native IFP available |
T11 selection_import_t11 |
0.886 | 1.000 | 0.676 | native_similarity | final_rank_score | -25.3008 | -0.944043 | 13 | 5 | Pose |
| NMT-TY0920 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCCc2ccccc2)nc1=O |
T12 native IFP available |
T12 selection_import_t12 |
0.884 | 1.000 | 0.667 | native_similarity | final_rank_score | -35.0271 | -1.10054 | 16 | 11 | Pose |
| NMT-TY0920 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCCc2ccccc2)nc1=O |
T13 native IFP available |
T13 selection_import_t13 |
0.876 | 1.000 | 0.647 | native_similarity | final_rank_score | -32.0097 | -0.981468 | 17 | 7 | Pose |
| NMT-TY0920 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCCc2ccccc2)nc1=O |
T15 native IFP available |
T15 selection_import_t15 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -27.4849 | -0.937716 | 13 | 10 | Pose |
| NMT-TY0920 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCCc2ccccc2)nc1=O |
T08 native IFP available |
T08 selection_import_t08 |
0.867 | 1.000 | 0.619 | native_similarity | final_rank_score | -30.604 | -1.18433 | 13 | 9 | Pose |
| NMT-TY0920 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCCc2ccccc2)nc1=O |
T04 native IFP available |
T04 selection_import_t04 |
0.830 | 1.000 | 0.513 | native_similarity | final_rank_score | -23.1229 | -0.877657 | 15 | 3 | Pose |
| NMT-TY0920 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCCc2ccccc2)nc1=O |
T02 native IFP available |
T02 selection_import_t02 |
0.811 | 1.000 | 0.460 | native_similarity | final_rank_score | -25.1037 | -0.935163 | 14 | 6 | Pose |
| NMT-TY0920 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCCc2ccccc2)nc1=O |
T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -22.7794 | -0.785111 | 15 | 9 | Pose |
| NMT-TY0920 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCCc2ccccc2)nc1=O |
T09 native IFP available |
T09 selection_import_t09 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -28.0195 | -0.945999 | 18 | 7 | Pose |
| NMT-TY0920 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCCc2ccccc2)nc1=O |
T01 native IFP available |
T01 selection_import_t01 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -35.0482 | -1.01979 | 16 | 6 | Pose |
| NMT-TY0920 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCCc2ccccc2)nc1=O |
T06 native IFP available |
T06 selection_import_t06 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -31.4505 | -0.878088 | 16 | 3 | Pose |
| NMT-TY0920 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCCc2ccccc2)nc1=O |
T17 native IFP available |
T17 selection_import_t17 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -33.3801 | -0.899682 | 16 | 11 | Pose |
| NMT-TY0920 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCCc2ccccc2)nc1=O |
T03 native IFP available |
T03 selection_import_t03 |
0.754 | 1.000 | 0.299 | native_similarity | final_rank_score | -32.8619 | -1.04252 | 15 | 6 | Pose |