Computational tools for allosteric drug discovery: Site identification and focus library design

Wenkang Huang, Ruth Nussinov*, Jian Zhang

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review


Allostery is an intrinsic phenomenon of biological macromolecules involving regulation and/or signal transduction induced by a ligand binding to an allosteric site distinct from a molecule’s active site. Allosteric drugs are currently receiving increased attention in drug discovery because drugs that target allosteric sites can provide important advantages over the corresponding orthosteric drugs including specific subtype selectivity within receptor families. Consequently, targeting allosteric sites, instead of orthosteric sites, can reduce drug-related side effects and toxicity. On the down side, allosteric drug discovery can be more challenging than traditional orthosteric drug discovery due to difficulties associated with determining the locations of allosteric sites and designing drugs based on these sites and the need for the allosteric effects to propagate through the structure, reach the ligand binding site and elicit a conformational change. In this study, we present computational tools ranging from the identification of potential allosteric sites to the design of “allosteric-like” modulator libraries. These tools may be particularly useful for allosteric drug discovery.

Original languageEnglish
Title of host publicationMethods in Molecular Biology
PublisherHumana Press Inc.
Number of pages8
StatePublished - 2017

Publication series

NameMethods in Molecular Biology
ISSN (Print)1064-3745


  • Allosteric drug design
  • Allosteric drug discovery
  • Allosteric modulator
  • Allosteric site
  • Allostery


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