Binding site detection and druggability prediction of protein targets for structure-based drug design

Yaxia Yuan, Jianfeng Pei, Luhua Lai

Research output: Contribution to journalArticlepeer-review

119 Scopus citations

Abstract

Assessing whether a protein structure is a good target or not before actually doing structure-based drug design on it is an important step to speed up the ligand discovery process. This is known as the "druggability" or "ligandability" assessment problem that has attracted increasing interest in recent years. The assessment typically includes the detection of ligand-binding sites on the protein surface and the prediction of their abilities to bind drug-like small molecules. A brief summary of the established methods of binding sites detection and druggability(ligandability) prediction, as well as a detailed description of the CAVITY approach developed in the authors' group was given. CAVITY showed good performance on ligand-binding site detection, and was successfully used to predict both the ligandabilities and druggabilities of the detected binding sites.

Original languageEnglish (US)
Pages (from-to)2326-2333
Number of pages8
JournalCurrent pharmaceutical design
Volume19
Issue number12
DOIs
StatePublished - 2013
Externally publishedYes

Keywords

  • Binding site detection
  • CAVITY
  • Druggability
  • Ligandability
  • Structure-based drug design

ASJC Scopus subject areas

  • Pharmacology
  • Drug Discovery

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