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

Yaxia Yuan, Jianfeng Pei, Luhua Lai

Resultado de la investigación: Articlerevisión exhaustiva

126 Citas (Scopus)

Resumen

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.

Idioma originalEnglish (US)
Páginas (desde-hasta)2326-2333
Número de páginas8
PublicaciónCurrent pharmaceutical design
Volumen19
N.º12
DOI
EstadoPublished - 2013
Publicado de forma externa

ASJC Scopus subject areas

  • Pharmacology
  • Drug Discovery

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