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 | T03 | T06 | T07 | T08 |
|---|---|---|---|---|---|---|---|
|
NMT-TY0772
[H]N([H])c1ccc(S(=O)(=O)N([H])c2nc(N([H])[H])cc(N([H])[H])n2)cc1
|
0.909 | 0.877 | 4 | 0.79 | 0.90 | 0.91 | 0.91 |
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-TY0772 [H]N([H])c1ccc(S(=O)(=O)N([H])c2nc(N([H])[H])cc(N([H])[H])n2)cc1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -29.4322 | -1.87039 | 15 | 9 | Pose |
| NMT-TY0772 [H]N([H])c1ccc(S(=O)(=O)N([H])c2nc(N([H])[H])cc(N([H])[H])n2)cc1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -29.1252 | -1.85511 | 15 | 9 | Pose |
| NMT-TY0772 [H]N([H])c1ccc(S(=O)(=O)N([H])c2nc(N([H])[H])cc(N([H])[H])n2)cc1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -17.9023 | -1.07503 | 17 | 6 | Pose |
| NMT-TY0772 [H]N([H])c1ccc(S(=O)(=O)N([H])c2nc(N([H])[H])cc(N([H])[H])n2)cc1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.790 | 1.000 | 0.399 | native_similarity | final_rank_score | -24.3182 | -1.30574 | 14 | 4 | Pose |