Receptor-ligand binding sites and virtual screening

Channa K. Hattotuwagama, Matthew N. Davies, Darren R. Flower

Research output: Contribution to journalArticle

Abstract

Within the pharmaceutical industry, the ultimate source of continuing profitability is the unremitting process of drug discovery. To be profitable, drugs must be marketable: legally novel, safe and relatively free of side effects, efficacious, and ideally inexpensive to produce. While drug discovery was once typified by a haphazard and empirical process, it is now increasingly driven by both knowledge of the receptor-mediated basis of disease and how drug molecules interact with receptors and the wider physiome. Medicinal chemistry postulates that to understand a congeneric ligand series, or set thereof, is to understand the nature and requirements of a ligand binding site. Likewise, structural molecular biology posits that to understand a binding site is to understand the nature of ligands bound therein. Reality sits somewhere between these extremes, yet subsumes them both. Complementary to rules of ligand design, arising through decades of medicinal chemistry, structural biology and computational chemistry are able to elucidate the nature of binding site-ligand interactions, facilitating, at both pragmatic and conceptual levels, the drug discovery process.
Original languageEnglish
Pages (from-to)1283-1304
Number of pages22
JournalCurrent Medicinal Chemistry
Volume13
Issue number11
DOIs
Publication statusPublished - 2006

Keywords

  • ligand binding site
  • virtual screening
  • docking
  • structure based drug design
  • scoring functions

Fingerprint Dive into the research topics of 'Receptor-ligand binding sites and virtual screening'. Together they form a unique fingerprint.

Cite this