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-TY0432
[H]N(C(=O)OCc1ccccc1)c1ccc(S(=O)(=O)N([H])c2nccc(C)n2)cc1
|
0.881 | 0.841 | 2 | 0.80 | 0.88 |
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-TY0432 [H]N(C(=O)OCc1ccccc1)c1ccc(S(=O)(=O)N([H])c2nccc(C)n2)cc1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -20.8428 | -0.857202 | 16 | 4 | Pose |
| NMT-TY0432 [H]N(C(=O)OCc1ccccc1)c1ccc(S(=O)(=O)N([H])c2nccc(C)n2)cc1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -15.5774 | -0.915782 | 17 | 3 | Pose |