申请人致力于发展分子靶向药物设计的新理论、新方法，为药物研发提供更好的工具。代表性成果有对蛋白-配体相互作用打分函数的研究、蛋白-配体复合物数据库、配体分子的自动设计方法等。所发展的药物设计软件在60多个国家拥有6500余名注册用户，近5年来被他人成功应用达400余次。同时，申请人选择Bcl-2家族等蛋白-蛋白作用体系作为靶标，应用药物分子设计技术，成功获得了若干类活性先导化合物。申请人已发表SCI索引论文110余篇，他人引用总数超过5500次（H指数为34），并获得国家发明专利授权和软件著作权合计28项。先后获得国际化学信息学会“考文-汉斯奖”、中国药学会“青年药物化学家奖”、药明康德“生命化学研究奖”、SCOPUS“青年科学之星”等知名奖项。应邀担任美国化学会J. Chem. Inf. Model.杂志副主编以及ChemMedChem、Mol. Inf.等国内外刊物编委。

The applicant's major research interest is developing new computational methods for molecular-targeted drug design. His best-known works include the CASF benchmark for scoring function assessment, the X-Score scoring function for computing protein-ligand interaction, the PDBbind-CN database, and the AutoT&T method for automatic fragment-based ligand design. Over 6500 users from some 60 countries have registered to use these methods, including many from top-ranked universities, research institutes, and pharmaceutical companies. These methods have been applied over 400 times by other researchers in the last five years. The applicant has also applied drug design techniques in combination with organic synthesis and biological assays to some important protein-protein interaction targets, such as the Bcl-2 family proteins, and have successful developed several classes of active lead compounds. The applicant has published over 110 papers in peer-reviewed journals with a total citation of over 5500 with a H-index of 34. The applicant has also been granted 28 patents and computer software copyrights. The applicant has won a number of awards, such as the Corwin Hansch Award, Wuxi Pharma Research Award, and the CPA-Servier Young Investigator Award. The applicant currently serves as an associated editor of Journal of Chemical Information and Modeling (ACS) and editorial board member of ChemMedChem (Wiley) and Molecular Informatics (Wiley).