Ghosh Sutapa, Nie Aihua, An Jing, Huang Ziwei
The Burnham Institute for Medical Research, La Jolla, CA 92037, USA.
Curr Opin Chem Biol. 2006 Jun;10(3):194-202. doi: 10.1016/j.cbpa.2006.04.002. Epub 2006 May 3.
One of the main goals in drug discovery is to identify new chemical entities that have a high likelihood of binding to the target protein to elicit the desired biological response. To this end, virtual screening is being increasingly used as a complement to high-throughput screening to improve the speed and efficiency of the drug discovery and development process. The availability of inexpensive high-performance computing platforms in recent years has transformed this field into one that is highly diverse and rapidly evolving, where large chemical databases have been successfully screened to identify hits for a wide range of targets such as Bcl-2 family proteins, G protein-coupled receptors, kinases, metalloproteins, nuclear hormone receptors, proteases and many more.
药物研发的主要目标之一是识别新的化学实体，这些实体极有可能与靶蛋白结合以引发所需的生物学反应。为此，虚拟筛选正越来越多地被用作高通量筛选的补充手段，以提高药物研发过程的速度和效率。近年来，廉价的高性能计算平台的出现，将这一领域转变为一个高度多样化且快速发展的领域，在这个领域中，大型化学数据库已被成功筛选，以识别针对多种靶标的命中物，如Bcl-2家族蛋白、G蛋白偶联受体、激酶、金属蛋白、核激素受体、蛋白酶等等。
