1 compounds in matrix
5 best compound-target hits listed
5 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 | T01 | T02 | T06 | T08 | T22 |
|---|---|---|---|---|---|---|---|---|
|
NMT-TY0971
[H]N([H])c1c(NS(=O)(=O)c2ccccc2[N+](=O)O)c(=O)nc(SCCc2ccccc2)n1[H]
|
0.880 | 0.821 | 5 | 0.80 | 0.76 | 0.80 | 0.88 | 0.87 |
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-TY0971 [H]N([H])c1c(NS(=O)(=O)c2ccccc2[N+](=O)O)c(=O)nc(SCCc2ccccc2)n1[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.880 | 1.000 | 0.656 | native_similarity | final_rank_score | -27.381 | -1.10855 | 14 | 9 | Pose |
| NMT-TY0971 [H]N([H])c1c(NS(=O)(=O)c2ccccc2[N+](=O)O)c(=O)nc(SCCc2ccccc2)n1[H] |
T22 native IFP available |
T22 selection_import_t22 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -30.5882 | -1.08489 | 24 | 10 | Pose |
| NMT-TY0971 [H]N([H])c1c(NS(=O)(=O)c2ccccc2[N+](=O)O)c(=O)nc(SCCc2ccccc2)n1[H] |
T06 native IFP available |
T06 selection_import_t06 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -26.0217 | -0.799671 | 17 | 3 | Pose |
| NMT-TY0971 [H]N([H])c1c(NS(=O)(=O)c2ccccc2[N+](=O)O)c(=O)nc(SCCc2ccccc2)n1[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -30.703 | -0.949485 | 16 | 5 | Pose |
| NMT-TY0971 [H]N([H])c1c(NS(=O)(=O)c2ccccc2[N+](=O)O)c(=O)nc(SCCc2ccccc2)n1[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -30.7024 | -0.878694 | 12 | 5 | Pose |