1 compounds in matrix
15 best compound-target hits listed
15 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 | T05 | T06 | T08 | T09 | T11 | T12 | T14 | T15 | T17 | T18 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0601
[H]N([H])c1c(NS(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(=O)nc(SCc2ccccc2)n1[H]
|
0.931 | 0.834 | 15 | 0.84 | 0.78 | 0.83 | 0.84 | 0.86 | 0.87 | 0.77 | 0.87 | 0.92 | 0.80 | 0.80 | 0.79 | 0.81 | 0.93 | 0.80 |
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-TY0601 [H]N([H])c1c(NS(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(=O)nc(SCc2ccccc2)n1[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.931 | 1.000 | 0.803 | native_similarity | final_rank_score | -25.47 | -0.860345 | 17 | 12 | Pose |
| NMT-TY0601 [H]N([H])c1c(NS(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(=O)nc(SCc2ccccc2)n1[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.924 | 1.000 | 0.784 | native_similarity | final_rank_score | -25.4028 | -1.00124 | 16 | 9 | Pose |
| NMT-TY0601 [H]N([H])c1c(NS(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(=O)nc(SCc2ccccc2)n1[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.873 | 1.000 | 0.638 | native_similarity | final_rank_score | -22.2524 | -0.888004 | 13 | 5 | Pose |
| NMT-TY0601 [H]N([H])c1c(NS(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(=O)nc(SCc2ccccc2)n1[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -34.7998 | -1.14564 | 16 | 11 | Pose |
| NMT-TY0601 [H]N([H])c1c(NS(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(=O)nc(SCc2ccccc2)n1[H] |
T06 native IFP available |
T06 selection_import_t06 |
0.860 | 1.000 | 0.601 | native_similarity | final_rank_score | -23.6414 | -0.866114 | 20 | 3 | Pose |
| NMT-TY0601 [H]N([H])c1c(NS(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(=O)nc(SCc2ccccc2)n1[H] |
T05 native IFP available |
T05 selection_import_t05 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -29.5939 | -0.970487 | 15 | 10 | Pose |
| NMT-TY0601 [H]N([H])c1c(NS(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(=O)nc(SCc2ccccc2)n1[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -24.2954 | -0.922656 | 19 | 3 | Pose |
| NMT-TY0601 [H]N([H])c1c(NS(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(=O)nc(SCc2ccccc2)n1[H] |
T04 native IFP available |
T04 selection_import_t04 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -26.3515 | -0.916521 | 14 | 1 | Pose |
| NMT-TY0601 [H]N([H])c1c(NS(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(=O)nc(SCc2ccccc2)n1[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -20.827 | -0.754263 | 15 | 5 | Pose |
| NMT-TY0601 [H]N([H])c1c(NS(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(=O)nc(SCc2ccccc2)n1[H] |
T22 native IFP available |
T22 selection_import_t22 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -33.9659 | -1.11044 | 23 | 13 | Pose |
| NMT-TY0601 [H]N([H])c1c(NS(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(=O)nc(SCc2ccccc2)n1[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -21.0277 | -0.803776 | 18 | 6 | Pose |
| NMT-TY0601 [H]N([H])c1c(NS(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(=O)nc(SCc2ccccc2)n1[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -23.4612 | -0.780717 | 14 | 7 | Pose |
| NMT-TY0601 [H]N([H])c1c(NS(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(=O)nc(SCc2ccccc2)n1[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -23.7714 | -0.846144 | 19 | 8 | Pose |
| NMT-TY0601 [H]N([H])c1c(NS(=O)(=O)c2ccc(N([H])C(C)=O)cc2)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 | -24.8059 | -0.8762 | 14 | 8 | Pose |
| NMT-TY0601 [H]N([H])c1c(NS(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(=O)nc(SCc2ccccc2)n1[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.771 | 1.000 | 0.347 | native_similarity | final_rank_score | -30.8549 | -0.984025 | 15 | 11 | Pose |