CAVITY: Mapping the Druggable Binding Site

Weilin Zhang, Yaxia Yuan, Jianfeng Pei, Luhua Lai

Research output: Chapter in Book/Report/Conference proceedingChapter

4 Scopus citations


Identifying reliable binding sites based on three-dimensional structures of proteins and other macromolecules is a key step in drug discovery. A good definition of known binding site and the detection of a novel site can provide valuable information for drug design efforts. CAVITY is developed for the detection and analysis of ligand-binding site(s). It has the capability of detecting potential binding site as well as estimating both the ligandabilities and druggabilites of the detected binding sites. CAVITY has been successfully applied in many research projects as a stand-alone program or combined with other drug discovery software. In this chapter, we introduce the computational methods and protocols used in CAVITY, and use examples to further illustrate the detailed procedures of how to apply this computational software.

Original languageEnglish (US)
Title of host publicationMethods in Pharmacology and Toxicology
PublisherHumana Press
Number of pages22
StatePublished - 2015
Externally publishedYes

Publication series

NameMethods in Pharmacology and Toxicology
ISSN (Print)1557-2153
ISSN (Electronic)1940-6053


  • Binding site detection
  • CavityDrugScore
  • CavityScore
  • Druggability
  • Ligandability

ASJC Scopus subject areas

  • General Pharmacology, Toxicology and Pharmaceutics
  • Pharmacology (medical)
  • Molecular Medicine


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