Relating biological activity to chemical structure using neural networks

David T. Manallack, David J. Livingstone

Research output: Contribution to journalReview ArticleResearchpeer-review

5 Citations (Scopus)

Abstract

In the last few years, neural networks have found increasing use in chemical applications, including their use in the analysis of quantitative structure‐activity relationships (QSAR) data. Networks are able to perform the equivalent of discriminant and regression analyses, in addition to providing a novel method for the low‐dimensional display of multivariate data. Experiments in our laboratories, using artificially structured data sets and real literature QSAR data with neural networks performing multiple linear regression, demonstrated their susceptibility to over‐fitting, resulting in poor predicted abilities. Other network algorithms and training regimes are emerging in the literature which address these particular problems.

Original languageEnglish
Pages (from-to)167-170
Number of pages4
JournalPesticide Science
Volume45
Issue number2
DOIs
Publication statusPublished - 1 Jan 1995
Externally publishedYes

Keywords

  • chance effects
  • multiple linear regression
  • neutral networks
  • QSAR

Cite this

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abstract = "In the last few years, neural networks have found increasing use in chemical applications, including their use in the analysis of quantitative structure‐activity relationships (QSAR) data. Networks are able to perform the equivalent of discriminant and regression analyses, in addition to providing a novel method for the low‐dimensional display of multivariate data. Experiments in our laboratories, using artificially structured data sets and real literature QSAR data with neural networks performing multiple linear regression, demonstrated their susceptibility to over‐fitting, resulting in poor predicted abilities. Other network algorithms and training regimes are emerging in the literature which address these particular problems.",
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Relating biological activity to chemical structure using neural networks. / Manallack, David T.; Livingstone, David J.

In: Pesticide Science, Vol. 45, No. 2, 01.01.1995, p. 167-170.

Research output: Contribution to journalReview ArticleResearchpeer-review

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