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 | T04 | T07 |
|---|---|---|---|---|---|
|
NMT-TY0201
[H]N([H])c1nc(SCc2ccccc2)n([H])c(=O)c1N([H])Cc1ccccc1
|
0.864 | 0.841 | 2 | 0.82 | 0.86 |
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-TY0201 [H]N([H])c1nc(SCc2ccccc2)n([H])c(=O)c1N([H])Cc1ccccc1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.864 | 1.000 | 0.613 | native_similarity | final_rank_score | -31.1934 | -1.2226 | 15 | 4 | Pose |
| NMT-TY0201 [H]N([H])c1nc(SCc2ccccc2)n([H])c(=O)c1N([H])Cc1ccccc1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.818 | 1.000 | 0.479 | native_similarity | final_rank_score | -24.2848 | -1.02661 | 13 | 0 | Pose |