蛋白質ポケットのdruggability分析のための可視化ツール

Abstract

Research of protein is pivotal to the drug discovery, since most of the drugs act upon proteins inside human body.Drugs act when they are close to the concave portions, so called "pockets", of the protein surfaces. Therefore, detection and analysis of the pockets are also important for the drug discovery. This paper presents a fast method with pocket extraction and evaluation technique for the protein surfaces. When the protein surfaces are provided as triangular meshes, the method first applies mesh simplification to smoothing small geometric features. It then detects concave portions as pockets from the simplified triangular meshes. The method then evaluates the pockets from the following viewpoints: geometry and chemistry. This paper introduces our case study which applied the presented technique to 60 proteins, and successfully visualized appropriate druggability estimation and correlation between chemical properties and druggability.