The Automatic drug screening System Based on High Throughput Protein Crystallographic Beamline（BL17B-SSRF）
作者单位：Institute of Biochemistry and Cell Biology SIBS CAS Chinese Shanghai Synchrotron Radiation Facility Institute of Biophysics Chinese
会议名称：《第四届中国结构生物学学术讨论会》
会议日期：2013年
学科分类：1007[医学-药学(可授医学、理学学位)] 10[医学]
摘 要：Structure-based drug design is a hot spot in drug research area all over the world. Because of the high ability for illustrating the interaction mechanism of protein-protein and protein-ligand in atomic level, protein crystallography, as one of the most important parts of structure-based drug design, is receiving more and more attention. Rather than structure biology, which aims at solving a novel protein structure or a novel protein-protein complex to explicate a task in biology, protein crystallography in structure-based drug design focuses on the interaction between protein and ligand, while the structure of protein may probably be solved before. A highly efficient automatic drug screening system is being designed and will be integrated in the package of user programs of crystallographic beamline BL17 B in Shanghai Synchrotron Radiation Facility（SSRF）. We are developing novel algorithms of automatic data collection, processing and automatic protein structure determination, ligand recognition. High throughput virtual screening will first be applied to enrich small molecules derived from natural products, traditional Chinese medicine, and commercially available compounds;and the drug screening system commits itself to high volume crystallographic screening for the discovery of small molecule ligands. The ligands could be assessed and their structures optimized for further drug development.