The Molecular Design Lab was created in September 2009 at the Department of Pathophysiology, Shanghai JiaoTong University School of Medicine. Our research interests focus on drug discovery using the combination of drug design, bioinformatics, medicinal chemistry and chemical biology methods. Specially, we developed a series of allosteric methods including recognition of allosteric target, identification of allosteric site and allosteric drug screening to overcome potential selectivity and toxicity in the drug discovery. Inspired by the advantage of the methods, novel allosteric activators/inhibitors were discovered in several drug targets and used to address the challenges of finely-tuned biological regulation and human disorder treatment and medicine.
|2016-01-18||New paper accepted: The paper titled "Alloscore: a method for predicting allosteric ligand-protein interactions" has been accepted by Bioinformatics.|
|2016-01-15||New paper accepted: The paper titled "Ras conformational ensembles, allostery and signaling" has been accepted by Chemical Reviews.|
|2015-09-01||New paper accepted: The paper titled "ASD v3.0: unraveling allosteric regulation with structural mechanisms and biological networks" has been accepted by Nucleic Acids Research.|
|2015-03-24||New paper accepted: The paper titled "ASBench: benchmarking sets for allosteric discovery" has been accepted by Bioinformatics.|
|2014-09-30||New paper accepted: The paper titled "The Structural Basis of ATP as an Allosteric Modulator" has been accepted by PLoS Computational Biololgy.|
|2014-09-15||New group members: Welcome Jialin Shang, Yingqing Wei and Junhao Yan!|
|2013-12-10||New paper accepted: The paper titled "Crystal Structures of PI3Kα Complexed with PI103 and Its Derivatives: New Directions for Inhibitors Design. " has been accepted by AMCL.|