Prediction of enantiomeric selectivity in chromatography. Application of conformation-dependent and conformation-independent descriptors of molecular chirality.

@article{AiresdeSousa2002PredictionOE,
  title={Prediction of enantiomeric selectivity in chromatography. Application of conformation-dependent and conformation-independent descriptors of molecular chirality.},
  author={Jo{\~a}o Aires-de-Sousa and Johann Gasteiger},
  journal={Journal of molecular graphics & modelling},
  year={2002},
  volume={20 5},
  pages={373-88}
}
In order to process molecular chirality by computational methods and to obtain predictions for properties that are influenced by chirality, a fixed-length conformation-dependent chirality code is introduced. The code consists of a set of molecular descriptors representing the chirality of a 3D molecular structure. It includes information about molecular geometry and atomic properties, and can distinguish between enantiomers, even if chirality does not result from chiral centers. The new… CONTINUE READING