1 compounds in matrix
4 best compound-target hits listed
4 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 | T04 | T07 | T11 | T20 |
|---|---|---|---|---|---|---|---|
|
NMT-TY0573
[H]N(C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1)c1cn([H])c(=O)n([H])c1=O
|
0.969 | 0.917 | 4 | 0.89 | 0.87 | 0.93 | 0.97 |
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-TY0573 [H]N(C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1)c1cn([H])c(=O)n([H])c1=O |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.969 | 1.000 | 0.912 | native_similarity | final_rank_score | -18.9634 | -0.70485 | 7 | 5 | Pose |
| NMT-TY0573 [H]N(C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1)c1cn([H])c(=O)n([H])c1=O |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.932 | 1.000 | 0.804 | native_similarity | final_rank_score | -23.7938 | -0.9619 | 14 | 7 | Pose |
| NMT-TY0573 [H]N(C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1)c1cn([H])c(=O)n([H])c1=O |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -22.3364 | -0.858329 | 14 | 9 | Pose |
| NMT-TY0573 [H]N(C/C(O)=N/S(=O)(=O)c1ccc(N([H])C(C)=O)cc1)c1cn([H])c(=O)n([H])c1=O |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -31.0211 | -1.18681 | 17 | 8 | Pose |