Effect of Molecular Descriptor Feature Selection in Support Vector Machine Classification of Pharmacokinetic and Toxicological Properties of Chemical Agents

@article{Xue2004EffectOM,
  title={Effect of Molecular Descriptor Feature Selection in Support Vector Machine Classification of Pharmacokinetic and Toxicological Properties of Chemical Agents},
  author={Ying Xue and Ze-Rong Li and Chun Wei Yap and Li Zhi Sun and Xin Chen and Yu Zong Chen},
  journal={Journal of chemical information and computer sciences},
  year={2004},
  volume={44 5},
  pages={1630-8}
}
Statistical-learning methods have been developed for facilitating the prediction of pharmacokinetic and toxicological properties of chemical agents. These methods employ a variety of molecular descriptors to characterize structural and physicochemical properties of molecules. Some of these descriptors are specifically designed for the study of a particular type of properties or agents, and their use for other properties or agents might generate noise and affect the prediction accuracy of a… CONTINUE READING

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