Peking University　|　Chinese Version

  • Computer-assisted drug design platform
  • Computer-assisted drug design platform has high-quality hardware and software support system and outstanding research team, which can perform molecular simulation, drug design, drug screening, and construction of target structure, etc.
  • In terms of hardware, the lab has a DELL blade server cluster (128 computing nodes), nine DELL stack servers (64 computing nodes in total), a SGI Octane 2 workstation and a 20TB RAID6 disc array. In addition, the lab has 25 computer terminals and high performance Discovery Studio workstation and Sybyl workstation, which provide a high quality environment for teaching and research.
  • As for the software, the lab has the comprehensive drug discovery platform including Discovery Studio, Syby1, Cerius 2 and drug design process management software Pipeline Pilot, the pharmacophore screening tool Catalyst, the molecular dynamics simulation software AMBER, CHARMM and GROMACS, molecular docking software AutoDock, DOCK, GOLD and PSI-DOCK, de novo design software MUSE and Ligbuilder, as well as the computational quantum chemistry program Gaussian.
  • The lab has abundant database resources, including a compound library (1300000 compounds) from Enamine company, Asinex Gold compound library (20 0000 compounds), Maybridge compound library (50000 compounds), MDDR drug database and Traditional Chinese Medicine database. In addition, the 3D structure database of these databases have been established, which could be used in the software Catalyst to perform efficient pharmacophore screening
  • The lab is well equipped with hardware, software and database, which guarantee the completion of a variety of research work, such as target construction, drug discovery, ligand-based computer assisted design, drug screening, molecular simulation, etc. The platform not only undertakes the drug design tasks for School of Pharmaceutical Sciences, but also provides external service of drug design and optimization calculation, and develops good cooperative relationship with many research institutions and pharmaceutical companies. Besides, the platform establishes external service system for drug design and optimization. The system integrates the current commercial software and self-developed software for drug design, which can conduct efficient and comprehensive research in drug lead structure discovery and optimization design, and provide services for design flow, online computing and application subjects in drug research and development.
  • Contact person: JIN Hongwei
    Tel: 82805514
copyright 2014 State Key Laboratory Of Natural And Biomimetic Drugs, Peking University