An integrated dataset for in silico drug discovery
An integrated dataset for in silico drug discovery
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DOI：
10.2390/biecoll-jib-2010-116
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发表时间：
2010-12-01
影响因子：
1.9
通讯作者：
Wipat, Anil
中科院分区：
文献类型：
--
作者：
Cockell, Simon J.;Weile, Jochen;Wipat, Anil
药物开发是昂贵的，而且容易失败。与开发一种全新的化合物相比，重复使用为一种疾病开发的药物治疗第二种疾病的风险和成本可能要低得多。需要系统的药物重新定位方法来增加吞吐量并更可靠地找到候选药物。在这里，我们通过使用Ondex数据集成平台开发的集成系统生物学数据集来满足这一需求，用于在计算机上发现新的药物重新定位候选物。我们证明，在这个数据集中的信息允许已知的重新定位的例子被发现。我们还提出了一种自动搜索现有化合物的新治疗适应症的方法。
Drug development is expensive and prone to failure. It is potentially much less risky and expensive to reuse a drug developed for one condition for treating a second disease, than it is to develop an entirely new compound. Systematic approaches to drug repositioning are needed to increase throughput and find candidates more reliably. Here we address this need with an integrated systems biology dataset, developed using the Ondex data integration platform, for the in silico discovery of new drug repositioning candidates. We demonstrate that the information in this dataset allows known repositioning examples to be discovered. We also propose a means of automating the search for new treatment indications of existing compounds.