1 compounds in matrix
2 best compound-target hits listed
2 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 | T06 | T11 |
|---|---|---|---|---|---|
|
NMT-TY0930
[H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCC=C)nc1=O
|
0.819 | 0.812 | 2 | 0.81 | 0.82 |
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-TY0930 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCC=C)nc1=O |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -21.1108 | -0.94794 | 16 | 5 | Pose |
| NMT-TY0930 [H]N([H])c1ccccc1S(=O)(=O)N([H])c1c(N([H])[H])n([H])c(SCC=C)nc1=O |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -27.9363 | -0.920613 | 16 | 4 | Pose |