Software and resources for computational medicinal chemistry

Future Med Chem. 2011 Jun;3(8):1057-85. doi: 10.4155/fmc.11.63.


Computer-aided drug design plays a vital role in drug discovery and development and has become an indispensable tool in the pharmaceutical industry. Computational medicinal chemists can take advantage of all kinds of software and resources in the computer-aided drug design field for the purposes of discovering and optimizing biologically active compounds. This article reviews software and other resources related to computer-aided drug design approaches, putting particular emphasis on structure-based drug design, ligand-based drug design, chemical databases and chemoinformatics tools.

Publication types

  • Review

MeSH terms

  • Animals
  • Computer-Aided Design*
  • Databases, Factual
  • Drug Design*
  • Humans
  • Models, Molecular
  • Quantitative Structure-Activity Relationship
  • Software*