How to describe chirality and conformational flexibility.
Given atomic coordinates for a particular conformation of a molecule and some property value assigned to each atom, one can easily calculate a chirality function that distinguishes enantiomers, is zero for an achiral molecule, and is a continuous function of the coordinates and properties. This is useful as a quantitative measure of chirality for molecular modeling and structure-activity relations.
Crippen
Gordon M
GM
College of Pharmacy, University of Michigan, Ann Arbor, Michigan, USA.
D008968:Molecular Conformation; D021281:Quantitative Structure-Activity Relationship; D013237:Stereoisomerism