1 compounds in matrix
3 best compound-target hits listed
3 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 | T09 | T16 |
|---|---|---|---|---|---|---|
|
NMT-TY0823
[H]N([H])c1nc(N([H])[H])c(N([H])S(=O)(=O)c2ccccc2)c(N([H])[H])n1
|
0.977 | 0.887 | 3 | 0.98 | 0.92 | 0.77 |
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-TY0823 [H]N([H])c1nc(N([H])[H])c(N([H])S(=O)(=O)c2ccccc2)c(N([H])[H])n1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.977 | 1.000 | 0.933 | native_similarity | final_rank_score | -23.7482 | -1.21498 | 19 | 11 | Pose |
| NMT-TY0823 [H]N([H])c1nc(N([H])[H])c(N([H])S(=O)(=O)c2ccccc2)c(N([H])[H])n1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.918 | 1.000 | 0.767 | native_similarity | final_rank_score | -24.8268 | -1.27535 | 17 | 11 | Pose |
| NMT-TY0823 [H]N([H])c1nc(N([H])[H])c(N([H])S(=O)(=O)c2ccccc2)c(N([H])[H])n1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.766 | 1.000 | 0.331 | native_similarity | final_rank_score | -25.1802 | -1.25872 | 13 | 8 | Pose |