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Description of the Electronic Structure of Organic Chemicals Using Semiempirical and Ab Initio Methods for Development of Toxicological QSARs.

Tatiana I. NetzevaAynur O. AptulaEmilio BenfenatiMark T. D. CroninGiuseppina C. GiniIglika LessigiarskaUko MaranMarjan VrackoGerrit Schüürmann
Published in: J. Chem. Inf. Model. (2005)
Keyphrases
  • empirical studies
  • decision support
  • benchmark datasets
  • neural network
  • social networks
  • expert systems
  • computational cost
  • tree structure
  • machine learning methods
  • computational methods