Why do we need so many chemical similarity search methods?

Drug Discov Today. 2002 Sep 1;7(17):903-11. doi: 10.1016/s1359-6446(02)02411-x.

Abstract

Computational tools to search chemical structure databases are essential to finding leads early in a drug discovery project. Similarity methods are among the most diverse and most useful. We will present some lessons we have gathered over many years experience with in-house methods on several therapeutic problems. The effectiveness of any similarity method can vary greatly from one biological activity to another in a way that is difficult to predict. Also, any two methods tend to select different subsets of actives from a database, so it is advisable to use several search methods where possible.

Publication types

  • Comparative Study
  • Review

MeSH terms

  • Decision Support Techniques
  • Drug Design
  • Drug Evaluation, Preclinical / methods*
  • Humans
  • Molecular Conformation
  • Molecular Structure
  • Quantitative Structure-Activity Relationship*