Skip to main content

Similarity Methods

  • Chapter
  • 2619 Accesses

Substructure and 3D pharmacophore searching involve the specification of a precise query, which is then used to search a database to identify compounds of interest. These approaches are clearly very useful ways to select compounds but they do have some limitations. First, one requires sufficient knowledge to be able to construct a meaningful substructure or 3D pharmacophore. However, this knowledge may not always be available if, for example, only one or two weakly active compounds are known. Second, in such searches a molecule either matches the query or it does not; as a consequence, the database is partitioned into two different sets with no sense of the relative ranking of the compounds. Finally, the user has no control over the size of the output. Thus, a query that is too general can result in an enormous number of hits whereas a very specific query may retrieve only a very small number of hits.

This is a preview of subscription content, log in via an institution.

Buying options

Chapter
USD   29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD   79.99
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD   99.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD   129.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Learn about institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

Rights and permissions

Reprints and permissions

Copyright information

© 2007 Springer

About this chapter

Cite this chapter

(2007). Similarity Methods. In: An Introduction To Chemoinformatics. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-6291-9_5

Download citation

Publish with us

Policies and ethics