title: ASBench: benchmarking sets for allosteric discovery.
abstract: Allostery allows for the fine-tuning of protein function. Targeting allosteric sites is gaining increasing recognition as a novel strategy in drug design. The key challenge in the discovery of allosteric sites has strongly motivated the development of computational methods and thus high-quality, publicly accessible standard data have become indispensable. Here, we report benchmarking data for experimentally determined allosteric sites through a complex process, including a 'Core set' with 235 unique allosteric sites and a 'Core-Diversity set' with 147 structurally diverse allosteric sites. These benchmarking sets can be exploited to develop efficient computational methods to predict unknown allosteric sites in proteins and reveal unique allosteric ligand-protein interactions to guide allosteric drug design.
authors: Department of Pathophysiology, Shanghai Jiaotong University School of Medicine, Shanghai 200025, China.
authors: Wenkang
authors: W
authors: Huang
authors: Department of Pathophysiology, Shanghai Jiaotong University School of Medicine, Shanghai 200025, China.
authors: Guanqiao
authors: G
authors: Wang
authors: Department of Pathophysiology, Shanghai Jiaotong University School of Medicine, Shanghai 200025, China.
authors: Qiancheng
authors: Q
authors: Shen
authors: Department of Pathophysiology, Shanghai Jiaotong University School of Medicine, Shanghai 200025, China.
authors: Xinyi
authors: X
authors: Liu
authors: Department of Pathophysiology, Shanghai Jiaotong University School of Medicine, Shanghai 200025, China.
authors: Shaoyong
authors: S
authors: Lu
authors: Department of Pathophysiology, Shanghai Jiaotong University School of Medicine, Shanghai 200025, China.
authors: Lv
authors: L
authors: Geng
authors: Department of Pathophysiology, Shanghai Jiaotong University School of Medicine, Shanghai 200025, China.
authors: Zhimin
authors: Z
authors: Huang
authors: Department of Pathophysiology, Shanghai Jiaotong University School of Medicine, Shanghai 200025, China.
authors: Jian
authors: J
authors: Zhang
mesh_terms: D000494:Allosteric Regulation; D000495:Allosteric Site; D019985:Benchmarking; D015195:Drug Design; D024981:Glycogen Phosphorylase / Q000378:metabolism*; D006801:Humans; D008024:Ligands; D012984:Software
chemical_list: D008024:Ligands; D024981:Glycogen Phosphorylase