Molecular Similarity

  • W. Graham Richards
  • Daniel D. Robinson
Part of the The IMA Volumes in Mathematics and its Applications book series (IMA, volume 108)


Molecular similarity aims to give a quantitative answer to the question of how similar two given molecules are. Such indices are of use in drug design as aids to the creation of molecular mimics and in structure-activity studies or measures of molecular diversity. Similarity is most often computed in terms of molecular shape or electrostatic potential.

The advent of combinatorial techniques and the use of high throughput synthesis have created a need for ever faster methods of computation. Numerical calculation has been superceded by analytical evaluation of integrals, but even faster methods are urgently needed. This is especially so if we can ever hope to take thousands of molecules and calculate the similarity between all pairs.

A promising technique is to use two-dimensional molecular representations and to utilise methodologies perfected in optical character recognition.


Central Moment Optical Character Recognition Quantitative Structure Activity Relation Molecular Similarity Comparative Molecular Field Analysis 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Springer Science+Business Media New York 1999

Authors and Affiliations

  • W. Graham Richards
    • 1
  • Daniel D. Robinson
    • 2
  1. 1.New Chemistry LaboratoryOxford UniversityOxfordUK
  2. 2.Department of ChemistryOxford UniversityOxfordUK

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