1 compounds in matrix
9 best compound-target hits listed
9 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 | T10 | T14 | T15 | T16 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0565
[H]N([H])c1ccc(S(=O)(=O)N([H])c2c(O)ncnc2N([H])[H])cc1
|
0.884 | 0.820 | 9 | 0.85 | 0.85 | 0.84 | 0.88 | 0.85 | 0.78 | 0.77 | 0.76 | 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-TY0565 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(O)ncnc2N([H])[H])cc1 |
T06 native IFP available |
T06 selection_import_t06 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -22.9835 | -1.3133 | 17 | 5 | Pose |
| NMT-TY0565 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(O)ncnc2N([H])[H])cc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.853 | 1.000 | 0.580 | native_similarity | final_rank_score | -25.8069 | -1.42184 | 14 | 7 | Pose |
| NMT-TY0565 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(O)ncnc2N([H])[H])cc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -25.9702 | -1.42538 | 15 | 8 | Pose |
| NMT-TY0565 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(O)ncnc2N([H])[H])cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.849 | 1.000 | 0.569 | native_similarity | final_rank_score | -25.553 | -1.35686 | 13 | 12 | Pose |
| NMT-TY0565 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(O)ncnc2N([H])[H])cc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -26.5605 | -1.52753 | 15 | 10 | Pose |
| NMT-TY0565 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(O)ncnc2N([H])[H])cc1 |
T22 native IFP available |
T22 selection_import_t22 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -30.7231 | -1.67804 | 19 | 16 | Pose |
| NMT-TY0565 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(O)ncnc2N([H])[H])cc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.778 | 1.000 | 0.366 | native_similarity | final_rank_score | -21.6592 | -1.16101 | 10 | 8 | Pose |
| NMT-TY0565 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(O)ncnc2N([H])[H])cc1 |
T15 native IFP available |
T15 selection_import_t15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -23.0227 | -1.28783 | 14 | 9 | Pose |
| NMT-TY0565 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(O)ncnc2N([H])[H])cc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -23.2122 | -1.28108 | 14 | 8 | Pose |