ChrisDS Consulting, Göteborg 42166, Sweden.
Drug Discov Today. 2013 Jan;18(1-2):58-70. doi: 10.1016/j.drudis.2012.11.005. Epub 2012 Nov 15.
There is an expanding amount of interest directed at the repurposing and repositioning of drugs, as well as how in silico methods can assist these endeavors. Recent repurposing project tendering calls by the National Center for Advancing Translational Sciences (USA) and the Medical Research Council (UK) have included compound information and pharmacological data. However, none of the internal company development code names were assigned to chemical structures in the official documentation. This not only abrogates in silico analysis to support repurposing but consequently necessitates data gathering and curation to assign structures. Here, we describe the approaches, results and major challenges associated with this.
人们对药物的再利用和重新定位以及计算方法如何协助这些工作越来越感兴趣。最近，美国国家推进转化科学中心（NCATS）和英国医学研究理事会（MRC）的重新定位项目招标都包含了化合物信息和药理学数据。然而，在官方文件中，没有将任何内部公司开发的代号分配给化学结构。这不仅使重新定位的计算分析变得不可能，而且还需要进行数据收集和整理来分配结构。在这里，我们描述了相关的方法、结果和主要挑战。
