The Laboratory of Computer Aided Drug Design conducts structure-based design of small molecule inhibitors, novel lead identification by high throughput in silico screening of small molecular databases targeted at different diseases using various methodologies, lead optimization and binding conformation prediction by analysis of active site and grid probe energy, homologous modeling and structure prediction of structurally-unknown targets, molecular dynamics simulation analysis of interactions between macrobiomolecules and small molecule ligands; QSAR analysis and prediction model building etc. The Laboratory also provides services of combinatorial library design using specific software to guarantee synthetic feasibility and building block diversity.

The Laboratory is oriented at taking full advantage of China’s rich traditional Chinese Medicine (TCM) resources and discovery in SIRC-TCM database of lead compounds of new drugs from traditional Chinese classic formulations and prescriptions. With referencing to the abundant TCM resources, novel lead identification could be conducted within efficient and limited range. The Laboratory focuses on cancer-related targets such as RTKs、CDKs、PKCs and interceptors of tuberculotic shikimate pathway to find effective therapies from TCM resources.