Integrating structure-based and ligand-based approaches for computational drug design

Future Med Chem. 2011 Apr;3(6):735-50. doi: 10.4155/fmc.11.18.

Abstract

Methods utilized in computer-aided drug design can be classified into two major categories: structure based and ligand based, using information on the structure of the protein or on the biological and physicochemical properties of bound ligands, respectively. In recent years there has been a trend towards integrating these two methods in order to enhance the reliability and efficiency of computer-aided drug-design approaches by combining information from both the ligand and the protein. This trend resulted in a variety of methods that include: pseudoreceptor methods, pharmacophore methods, fingerprint methods and approaches integrating docking with similarity-based methods. In this article, we will describe the concepts behind each method and selected applications.

Publication types

  • Review

MeSH terms

  • Computer Simulation
  • Computer-Aided Design
  • Drug Design*
  • Ligands*
  • Protein Structure, Tertiary
  • Proteins / chemistry*
  • Quantitative Structure-Activity Relationship
  • Small Molecule Libraries / chemistry

Substances

  • Ligands
  • Proteins
  • Small Molecule Libraries