title: Theoretical prediction of the enantiomeric excess in asymmetric catalysis. An alignment-independent molecular interaction field based approach.
abstract: [reaction: see text] The enantiomeric excess of three different asymmetric catalyses has been predicted in excellent agreement with the experiments using a 3D-QSPR approach. In particular, GRid INdependent Descriptors generated from molecular interaction fields together with a simple partial least-squares method were found to be adequate to describe the enantioselectivity induced by these metal-ligand complexes.
authors.affiliation: Pfizer Ltd., Global Research and Development, Sandwich Laboratories, Kent, UK.
authors.forename: Simone
authors.initials: S
authors.lastname: Sciabola
authors.forename: Alexander
authors.initials: A
authors.lastname: Alex
authors.forename: Paul D
authors.initials: PD
authors.lastname: Higginson
authors.forename: John C
authors.initials: JC
authors.lastname: Mitchell
authors.forename: Martin J
authors.initials: MJ
authors.lastname: Snowden
authors.forename: Iñaki
authors.initials: I
authors.lastname: Morao
mesh_terms: D002384:Catalysis; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D013237:Stereoisomerism