自动定量分子网络拓扑分析图。
Automated QuantMap for rapid quantitative molecular network topology analysis.
机构信息
Department of Pharmaceutical Biosciences, Uppsala University, SE-751 24 Uppsala, Sweden.
出版信息
Bioinformatics. 2013 Sep 15;29(18):2369-70. doi: 10.1093/bioinformatics/btt390. Epub 2013 Jul 4.
SUMMARY
The previously disclosed QuantMap method for grouping chemicals by biological activity used online services for much of the data gathering and some of the numerical analysis. The present work attempts to streamline this process by using local copies of the databases and in-house analysis. Using computational methods similar or identical to those used in the previous work, a qualitatively equivalent result was found in just a few seconds on the same dataset (collection of 18 drugs). We use the user-friendly Galaxy framework to enable users to analyze their own datasets. Hopefully, this will make the QuantMap method more practical and accessible and help achieve its goals to provide substantial assistance to drug repositioning, pharmacology evaluation and toxicology risk assessment.
AVAILABILITY
http://galaxy.predpharmtox.org
CONTACT
mats.gustafsson@medsci.uu.se or ola.spjuth@farmbio.uu.se
SUPPLEMENTARY INFORMATION
Supplementary data are available at Bioinformatics online.
摘要
先前公开的 QuantMap 方法通过在线服务对化学物质进行生物活性分组，该方法在数据收集和部分数值分析过程中使用了在线服务。本工作试图通过使用数据库的本地副本和内部分析来简化这一过程。使用与先前工作中使用的计算方法相似或相同的方法，在相同的数据集（18 种药物的集合）上仅用几秒钟就得到了定性等效的结果。我们使用用户友好的 Galaxy 框架使用户能够分析他们自己的数据集。希望这将使 QuantMap 方法更实用、更容易获得，并有助于实现其目标，即为药物重定位、药理学评估和毒理学风险评估提供实质性帮助。
可用性
http://galaxy.predpharmtox.org
联系人
mats.gustafsson@medsci.uu.se 或 ola.spjuth@farmbio.uu.se
补充信息
补充数据可在“Bioinformatics”在线获取。
Zotero 插件