The Laboratory of Molecular Modeling and Design (LMMD, https://lmmd.ecust.edu.cn/) was established in September 2004. It is the first laboratory set up after the founding of the School of Pharmacy at East China University of Science and Technology, affiliated with the Shanghai Key Laboratory of New Drug Design. After more than twenty years of development, the laboratory has become a significant research and education base for computer-aided drug design both domestically and internationally.
The laboratory is headed by Professor Yun Tang, and currently has 51 members, including 3 professors, 20 PhD students (including those in the master-doctorate track), and 28 master's students. The laboratory has trained graduates including: 5 postdoctoral fellows, 29 doctoral graduates, 76 master's graduates, and over 180 undergraduate graduates.
The main research directions of the laboratory currently include computer-aided drug design, artificial intelligence (AI)-accelerated new drug development, network pharmacology, computational toxicology, and computational biology. We primarily focus on developing new drug design methods based on AI technology, such as drug target prediction, molecular generation, virtual screening, and prediction of drug metabolism and pharmacokinetic properties (ADMET). The potential target prediction system NetInfer (https://lmmd.ecust.edu.cn/netinfer/) and the ADMET prediction & optimization system admetSAR (https://lmmd.ecust.edu.cn/admetsar3/), established by the laboratory, have been applied by users worldwide. At the same time, the laboratory actively collaborates with various professors inside and outside the school to conduct drug discovery and design researches for neurodegenerative diseases, metabolic diseases, and anti-tumor drugs.
The laboratory has undertaken more than 30 research projects and published over 300 research papers in domestic and international professional journals, including Nucleic Acids Res., J. Med. Chem., J. Chem. Inf. Model., PLoS Comput. Biol., Brief. Bioinform., Eur. J. Med. Chem., Acta Pharmacol. Sin., among others. Among these, 5 papers are highly cited according to ESI. 17 Chinese invention patents have been applied for (with 8 granted), and 25 computer software copyrights have been obtained.
The textbooks 'Drug Design' and 'Pharmaceutical Professional Experiments,' compiled by Professor Yun Tang, were published by Chemical Industry Press in 2020. The core undergraduate pharmacy course 'Drug Design' that Prof. Tang teaches was selected as a first-class undergraduate course in Shanghai in 2023.