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:Center for Quantitative Biology, Peking University, Beijing 100871, China.
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.
