Skip to main content
padlock icon - secure page this page is secure

Molecular Similarity and Property Similarity

Buy Article:

$63.00 + tax (Refund Policy)

This paper reviews the main efforts undertaken up to date in order to understand, rationalize and apply the similarity principle (similar compounds => similar properties) as a computational tool in modern drug discovery. The best suited mathematical expression of this classical working hypothesis of medicinal chemistry needs to be carefully chosen (out of the virtually infinite possible implementations in terms of molecular descriptors and molecular similarity metrics), in order to achieve an optimal validation of the hypothesis that molecules that are neighbors in the Structural Space will also display similar properties. This overview will show why no single “absolute” measure of molecular similarity can be conceived, and why molecular similarity scores should be considered tunable tools that need to be adapted to each problem to solve.
No References
No Citations
No Supplementary Data
No Article Media
No Metrics

Keywords: descriptors; metric; neighborhood behavior; similarity

Document Type: Review Article

Affiliations: CEREP, 128, rue Danton, 92506 Rueil Malmaison, France.

Publication date: 01 February 2004

More about this publication?
  • Access Key
  • Free content
  • Partial Free content
  • New content
  • Open access content
  • Partial Open access content
  • Subscribed content
  • Partial Subscribed content
  • Free trial content
Cookie Policy
Cookie Policy
Ingenta Connect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more