Marcou, Gilles; Rognan, Didier published an article on February 28 ,2007. The article was titled 《Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints》, and you may find the article in Journal of Chemical Information and Modeling.Category: isoquinoline The information in the text is summarized as follows:
Protein-ligand interaction fingerprints have been used to postprocess docking poses of three ligand data sets: a set of 40 low-mol.-weight compounds from the Protein Data Bank, a collection of 40 scaffolds from pharmaceutically relevant protein ligands, and a database of 19 scaffolds extracted from true cdk2 inhibitors seeded in 2230 scaffold decoys. Four popular docking tools (FlexX, Glide, Gold, and Surflex) were used to generate poses for ligands of the three data sets. In all cases, scoring by the similarity of interaction fingerprints to a given reference was statistically superior to conventional scoring functions in posing low-mol.-weight fragments, predicting protein-bound scaffold coordinates according to the known binding mode of related ligands, and screening a scaffold library to enrich a hit list in true cdk2-targeted scaffolds. The experimental process involved the reaction of 5-Methyl-3,4-dihydroisoquinolin-1(2H)-one(cas: 129075-56-5Category: isoquinoline)
5-Methyl-3,4-dihydroisoquinolin-1(2H)-one(cas: 129075-56-5) belongs to isoquinoline. Isoquinoline is a structural isomer of quinoline, and quinoline derivatives are fused ring compounds of pyridine and benzene rings, which have antiseptic, antipyretic and anti-cyclic properties, and can be used as antimalarial drugs and for the preparation of other antimalarial medicine. Category: isoquinoline
Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem