Similarity Calculations Using Two-Dimensional Molecular Representations

Benjamin C. P. Allen, Guy H. Grant, and W. Graham Richards*
New Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QT
J. Chem. Inf. Comput. Sci., 2001, 41 (2), pp 330–337
DOI: 10.1021/ci0003956
Publication Date (Web): March 3, 2001
Copyright © 2001 American Chemical Society
*

 Corresponding author phone: (0)1865 275908; fax: (0)1865 275905; e-mail:  graham.richards@chem.ox.ac.uk.

Abstract

Molecular similarity calculations are important for rational drug design. Time constraints prevent these techniques being used on large data sets or on large molecules. By reducing the molecular representation to a two-dimensional form, the alignment of the molecules can be greatly speeded up. The accuracy of the resulting similarity values can be improved by using a neural network.

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History

  • Published In Issue March 26, 2001
  • Received July 29, 2000

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