Journal of Computer-Aided Molecular Design

, Volume 11, Issue 2, pp 143–152 | Cite as

EVA: A new theoretically based molecular descriptor for use in QSAR/QSPR analysis

  • A.M. Ferguson
  • T. Heritage
  • P. Jonathon
  • S.E. Pack
  • L. Phillips
  • J. Rogan
  • P.J. Snaith
Article

Abstract

A new descriptor of molecular structure, EVA, for use in the derivation of robustly predictive QSAR relationships is described. It is based on theoretically derived normal coordinate frequencies, and has been used extensively and successfully in proprietary chemical discovery programmes within Shell Research. As a result of informal dissemination of the methodology, it is now being used successfully in related areas such as pharmaceutical drug discovery. Much of the experimental data used in development remain proprietary, and are not available for publication. This paper describes the method and illustrates its application to the calculation of nonproprietary data, log Pow, in both explanatory and predictive modes. It will be followed by other publications illustrating its application to a range of data derived from biological systems.

Molecular descriptor EVA QSAR QSPR Drug discovery log Pow Normal coordinate analysis 

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Copyright information

© Kluwer Academic Publishers 1997

Authors and Affiliations

  • A.M. Ferguson
    • 1
  • T. Heritage
    • 1
  • P. Jonathon
    • 1
  • S.E. Pack
    • 1
  • L. Phillips
    • 1
  • J. Rogan
    • 1
  • P.J. Snaith
    • 1
  1. 1.Shell Research Ltd., Sittingbourne Research CentreSittingbourne, KentU.K.

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