Binding Site Detection and Druggability Prediction of Protein Targets for Structure- Based Drug Design

Title:Binding Site Detection and Druggability Prediction of Protein Targets for Structure- Based Drug Design

Volume: 19 Issue: 12

Author(s): Yaxia Yuan, Jianfeng Pei and Luhua Lai

Affiliation:

Keywords: Ligandability, druggability, binding site detection, structure-based drug design, CAVITY, protein structure, target, ligand discovery process, drug-like small molecules, protein surface

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.

Cite this article as:

Yuan Yaxia, Pei Jianfeng and Lai Luhua, Binding Site Detection and Druggability Prediction of Protein Targets for Structure- Based Drug Design, Current Pharmaceutical Design 2013; 19 (12) . https://dx.doi.org/10.2174/1381612811319120019