title: Alloscore: a method for predicting allosteric ligand-protein interactions.
abstract: Allosteric ligands have increasingly gained attention as potential therapeutic agents due to their higher target selectivity and lower toxicity compared with classic orthosteric ligands. Despite the great interest in the development of allosteric drugs as a new tactic in drug discovery, the understanding of the ligand-protein interactions underlying allosteric binding represents a key challenge. Herein, we introduce Alloscore, a web server that predicts the binding affinities of allosteric ligand-protein interactions. This method exhibits prominent performance in describing allosteric binding and could be useful in allosteric virtual screening and the structural optimization of allosteric agonists/antagonists.
  
  
  
  The Alloscore server and tutorials are freely available at http://mdl.shsmu.edu.cn/alloscore
  
  
  
  jian.zhang@sjtu.edu.cn
  
  
  
  Supplementary data are available at Bioinformatics online.
authors.affiliation: Department of Pathophysiology, Shanghai Jiao-Tong University School of Medicine, Shanghai 200025, China and.
authors.forename: Shuai
authors.initials: S
authors.lastname: Li
authors.affiliation: Department of Pathophysiology, Shanghai Jiao-Tong University School of Medicine, Shanghai 200025, China and.
authors.forename: Qiancheng
authors.initials: Q
authors.lastname: Shen
authors.affiliation: Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai 200032, China.
authors.forename: Minyi
authors.initials: M
authors.lastname: Su
authors.affiliation: Department of Pathophysiology, Shanghai Jiao-Tong University School of Medicine, Shanghai 200025, China and.
authors.forename: Xinyi
authors.initials: X
authors.lastname: Liu
authors.affiliation: Department of Pathophysiology, Shanghai Jiao-Tong University School of Medicine, Shanghai 200025, China and.
authors.forename: Shaoyong
authors.initials: S
authors.lastname: Lu
authors.affiliation: Department of Pathophysiology, Shanghai Jiao-Tong University School of Medicine, Shanghai 200025, China and.
authors.forename: Zhongjie
authors.initials: Z
authors.lastname: Chen
authors.affiliation: Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai 200032, China.
authors.forename: Renxiao
authors.initials: R
authors.lastname: Wang
authors.affiliation: Department of Pathophysiology, Shanghai Jiao-Tong University School of Medicine, Shanghai 200025, China and.
authors.forename: Jian
authors.initials: J
authors.lastname: Zhang
mesh_terms: D000495:Allosteric Site; D055808:Drug Discovery; D008024:Ligands; D011506:Proteins / Q000378:metabolism*
chemical_list: D008024:Ligands; D011506:Proteins