Neural Networks in Building QSAR Models

@article{Baskin2009NeuralNI,
  title={Neural Networks in Building QSAR Models},
  author={Igor I. Baskin and Vladimir A. Palyulin and Nikolai S. Zefirov},
  journal={Methods in molecular biology},
  year={2009},
  volume={458},
  pages={
          137-58
        }
}
This chapter critically reviews some of the important methods being used for building quantitative structure-activity relationship (QSAR) models using the artificial neural networks (ANNs). It attends predominantly to the use of multilayer ANNs in the regression analysis of structure-activity data. The highlighted topics cover the approximating ability of ANNs, the interpretability of the resulting models, the issues of generalization and memorization, the problems of overfitting and… 

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