旧友新颜：结构生物信息学定位已知药物。
Old friends in new guise: repositioning of known drugs with structural bioinformatics.
机构信息
Bioinformatics Group, BIOTEC of TU Dresden, Germany.
出版信息
Brief Bioinform. 2011 Jul;12(4):312-26. doi: 10.1093/bib/bbr011. Epub 2011 Mar 26.
PMID:21441562
Abstract
Developing a drug de novo is a laborious and costly endeavor. Thus, the repositioning of already approved drugs for the treatment of new diseases is promising and valuable. One computational approach to repositioning exploits the structural similarity of binding sites of known and new targets. Here, we review computational methods to represent and align binding sites. We review available tools, present success stories and discuss limits of the approach.
摘要
从头开发一种药物是一项艰苦且昂贵的工作。因此，重新定位已批准用于治疗新疾病的药物具有广阔的前景和巨大的价值。重新定位的一种计算方法是利用已知和新靶标的结合位点的结构相似性。在这里，我们回顾了用于表示和对齐结合位点的计算方法。我们回顾了可用的工具，介绍了成功案例，并讨论了该方法的局限性。
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