2 compounds in matrix
8 best compound-target hits listed
8 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 | T03 | T04 | T06 | T07 | T08 | T09 | T15 | T16 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0566
[H]N([H])c1ccc(S(=O)(=O)Nc2c[n+]([H])c(N([H])[H])nc2N([H])[H])cc1
|
0.937 | 0.928 | 2 | 0.94 | 0.92 | ||||||
|
NMT-TY0566
[H]N([H])c1ccc(S(=O)(=O)N([H])c2cnc(N([H])[H])nc2N([H])[H])cc1
|
0.913 | 0.851 | 6 | 0.84 | 0.90 | 0.88 | 0.91 | 0.80 | 0.76 |
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-TY0566 [H]N([H])c1ccc(S(=O)(=O)Nc2c[n+]([H])c(N([H])[H])nc2N([H])[H])cc1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.937 | 1.000 | 0.819 | native_similarity | final_rank_score | -21.3601 | -1.23722 | 17 | 9 | Pose |
| NMT-TY0566 [H]N([H])c1ccc(S(=O)(=O)Nc2c[n+]([H])c(N([H])[H])nc2N([H])[H])cc1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.919 | 1.000 | 0.769 | native_similarity | final_rank_score | -29.8595 | -1.65176 | 16 | 7 | Pose |
| NMT-TY0566 [H]N([H])c1ccc(S(=O)(=O)N([H])c2cnc(N([H])[H])nc2N([H])[H])cc1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.913 | 1.000 | 0.752 | native_similarity | final_rank_score | -24.7621 | -1.35166 | 18 | 11 | Pose |
| NMT-TY0566 [H]N([H])c1ccc(S(=O)(=O)N([H])c2cnc(N([H])[H])nc2N([H])[H])cc1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.902 | 1.000 | 0.719 | native_similarity | final_rank_score | -25.1999 | -1.4099 | 13 | 5 | Pose |
| NMT-TY0566 [H]N([H])c1ccc(S(=O)(=O)N([H])c2cnc(N([H])[H])nc2N([H])[H])cc1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.884 | 1.000 | 0.668 | native_similarity | final_rank_score | -29.8488 | -1.62516 | 16 | 8 | Pose |
| NMT-TY0566 [H]N([H])c1ccc(S(=O)(=O)N([H])c2cnc(N([H])[H])nc2N([H])[H])cc1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -27.3765 | -1.51737 | 15 | 9 | Pose |
| NMT-TY0566 [H]N([H])c1ccc(S(=O)(=O)N([H])c2cnc(N([H])[H])nc2N([H])[H])cc1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -20.2293 | -1.19415 | 16 | 7 | Pose |
| NMT-TY0566 [H]N([H])c1ccc(S(=O)(=O)N([H])c2cnc(N([H])[H])nc2N([H])[H])cc1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -21.4516 | -1.26937 | 16 | 9 | Pose |