QSAR Modeling Using Chirality Descriptors Derived from Molecular Topology

@article{Golbraikh2003QSARMU,
  title={QSAR Modeling Using Chirality Descriptors Derived from Molecular Topology},
  author={Alexander Golbraikh and Alexander Tropsha},
  journal={Journal of chemical information and computer sciences},
  year={2003},
  volume={43 1},
  pages={144-54}
}
Topological descriptors of chemical structures (such as molecular connectivity indices) are widely used in Quantitative Structure-Activity Relationships (QSAR) studies. Unfortunately, these descriptors lack the ability to discriminate between stereoisomers, which limits their application in QSAR. To circumvent this problem, we recently introduced chirality descriptors derived from molecular graphs and applied them in QSAR studies of ecdysteroids (Golbraikh A.; Bonchev, D.; Tropsha, A. J. Chem… CONTINUE READING