BCL::EMAS — Enantioselective Molecular Asymmetry Descriptor for 3D-QSAR

BCL::EMAS — Enantioselective Molecular Asymmetry Descriptor for 3D-QSAR

Stereochemistry is an important determinant of a molecule’s biological activity. Stereoisomers can have different degrees of efficacy or even opposing effects when interacting with a target protein. Stereochemistry is a molecular property difficult to represent in 2D-QSAR as it is an inherently thre...

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Bibliographic Details
Main Authors: Mariusz Butkiewicz, Jens Meiler, Edward W. Lowe, Gregory Sliwoski
Format: Article
Language:English
Published: MDPI AG 2012-08-01
Series:Molecules
Subjects:
QSAR
CADD
stereochemistry
enantiomer
molecular asymmetry
chirality
Online Access:http://www.mdpi.com/1420-3049/17/8/9971

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