Welcome to Molecular Design Laboratory

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.

News

2024 New paper accepted: ASD2023: towards the integrating landscapes of allosteric knowledgebase." has been accepted by Nucleic Acids Res.
2023 New paper accepted: Designing drugs and chemical probes with the dualsteric approach." has been accepted by Chem Soc Rev.
2023 New paper accepted: AlloReverse: multiscale understanding among hierarchical allosteric regulations." has been accepted by Nucleic Acids Res.
2023 New paper accepted: DeepAlloDriver: a deep learning-based strategy to predict cancer driver mutations." has been accepted by Nucleic Acids Res.
2022 New paper accepted: Rational design of a sensitivity-enhanced tracer for discovering efficient APC–Asef inhibitors." has been accepted by Nucleic Acids Res.
2022 New paper accepted: Targeting a cryptic allosteric site of SIRT6 with small-molecule inhibitors that inhibit the migration of pancreatic cancer cells." has been accepted by Acta. Pharm. Sin. B.