Design and Synthesis of 56 Shape-Diverse 3D Fragments was written by Downes, Thomas D.;Jones, S. Paul;Klein, Hanna F.;Wheldon, Mary C.;Atobe, Masakazu;Bond, Paul S.;Firth, James D.;Chan, Ngai S.;Waddelove, Laura;Hubbard, Roderick E.;Blakemore, David C.;De Fusco, Claudia;Roughley, Stephen D.;Vidler, Lewis R.;Whatton, Maria Ann;Woolford, Alison J.-A.;Wrigley, Gail L.;O’Brien, Peter. And the article was included in Chemistry – A European Journal in 2020.Product Details of 59718-84-2 This article mentions the following:
Fragment screening collections were often predominantly populated with flat, 2D mols. A workflow for the design and synthesis of 56 3D disubstituted pyrrolidine and piperidine fragments that occupy under-represented areas of fragment space (as demonstrated by a principal moments of inertia (PMI) anal.) was described. A key, and unique, underpinning design feature of this fragment collection was that assessment of fragment shape and conformational diversity (by considering conformations up to 1.5 kcal mol-1 above the energy of the global min. energy conformer) was carried out prior to synthesis and was also used to select targets for synthesis. The 3D fragments were designed to contain suitable synthetic handles for future fragment elaboration. Finally, by comparing our 3D fragments with six com. libraries, it was clear that our collection was high three-dimensionality and shape diversity. In the experiment, the researchers used many compounds, for example, Methyl 3-methylpicolinate (cas: 59718-84-2Product Details of 59718-84-2).
Methyl 3-methylpicolinate (cas: 59718-84-2) belongs to pyridine derivatives. Pyridines are an important class of heterocycles and occur in polysubstituted forms in many naturally occurring biologically active compounds, drug molecules and chiral ligands. Pyridine groups exist in countless molecules, and their applications include catalysis, drug design, molecular recognition, and natural product synthesis.Product Details of 59718-84-2