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Similarity calculations using two-dimensional molecular representations

Research Output: Contribution to journal Article Peer-review

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.

Publication Information

Output type

Research Output: Contribution to journal Article Peer-review

Original language

English

Pages from-to (Number of pages)

Pages 330-337

Journal (Volume, Issue Number)

Journal of Chemical Information and Modeling (Volume 41, Issue 2)

Publication milestones

  • Published - 01/01/2001

Publication status

Published - 01/01/2001

ISSN

1549-9596

External Publication IDs

  • handle.net: 10547/294637
  • Scopus: 0035263413

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