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 | T10 | T11 | T12 | T14 | T15 | T16 | T17 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0615
[H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)cc1
|
0.904 | 0.834 | 16 | 0.86 | 0.79 | 0.76 | 0.83 | 0.89 | 0.87 | 0.84 | 0.88 | 0.88 | 0.87 | 0.75 | 0.83 | 0.76 | 0.77 | 0.90 | 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-TY0615 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -21.4576 | -0.803657 | 10 | 9 | Pose |
| NMT-TY0615 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)cc1 |
T06 native IFP available |
T06 selection_import_t06 |
0.887 | 1.000 | 0.676 | native_similarity | final_rank_score | -24.7401 | -0.883006 | 20 | 4 | Pose |
| NMT-TY0615 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.884 | 1.000 | 0.667 | native_similarity | final_rank_score | -30.5736 | -1.11762 | 16 | 10 | Pose |
| NMT-TY0615 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -25.3338 | -0.950939 | 16 | 9 | Pose |
| NMT-TY0615 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)cc1 |
T22 native IFP available |
T22 selection_import_t22 |
0.871 | 1.000 | 0.631 | native_similarity | final_rank_score | -25.4854 | -1.07289 | 24 | 16 | Pose |
| NMT-TY0615 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -32.9525 | -1.19394 | 16 | 8 | Pose |
| NMT-TY0615 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)cc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -19.9576 | -0.78044 | 16 | 8 | Pose |
| NMT-TY0615 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)cc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.861 | 1.000 | 0.603 | native_similarity | final_rank_score | -30.309 | -1.18223 | 16 | 8 | Pose |
| NMT-TY0615 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -21.4644 | -0.869737 | 14 | 11 | Pose |
| NMT-TY0615 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)cc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -23.3125 | -0.85198 | 13 | 6 | Pose |
| NMT-TY0615 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)cc1 |
T04 native IFP available |
T04 selection_import_t04 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -22.3358 | -0.879437 | 16 | 1 | Pose |
| NMT-TY0615 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)cc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.788 | 1.000 | 0.393 | native_similarity | final_rank_score | -30.4423 | -1.08753 | 15 | 6 | Pose |
| NMT-TY0615 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)cc1 |
T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -19.9765 | -0.791024 | 14 | 6 | Pose |
| NMT-TY0615 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)cc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.762 | 1.000 | 0.319 | native_similarity | final_rank_score | -29.8637 | -1.05025 | 11 | 9 | Pose |
| NMT-TY0615 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)cc1 |
T17 native IFP available |
T17 selection_import_t17 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -26.7374 | -0.889836 | 17 | 6 | Pose |
| NMT-TY0615 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)cc1 |
T15 native IFP available |
T15 selection_import_t15 |
0.751 | 1.000 | 0.289 | native_similarity | final_rank_score | -24.4346 | -0.877673 | 16 | 5 | Pose |