bioassayR: Cross-Target Analysis of Small Molecule Bioactivity.
bioassayR: Cross-Target Analysis of Small Molecule Bioactivity.
复制标题
bioassayR：小分子生物活性的跨目标分析。
DOI：
10.1021/acs.jcim.6b00109
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发表时间：
2016-07-25
影响因子：
5.6
通讯作者：
Girke T
中科院分区：
文献类型：
--
作者：
Backman TW;Girke T
尽管在公共领域有大量快速增长的小分子生物活性筛选，但由于缺乏合适的交叉靶点分析软件，系统地利用数据来评估靶点药物可药性和化合物选择性受到了混淆。我们已经开发了bioassayR，这是一种计算工具，可以同时分析在不同的化合物和生物靶标上进行的数千个生物测定实验。独特的功能包括支持公共和定制生物测定的大规模交叉靶点分析，生成高通量筛选指纹（HTSFP），以及可选的预加载数据库，可访问大部分公开的生物活性数据。bioassayR作为开源R/Bioconductor包实现，可从获得。
Despite a large and rapidly growing body of small molecule bioactivity screens available in the public domain, systematic leverage of the data to assess target druggability and compound selectivity has been confounded by a lack of suitable cross-target analysis software. We have developed bioassayR, a computational tool that enables simultaneous analysis of thousands of bioassay experiments performed over a diverse set of compounds and biological targets. Unique features include support for large-scale cross-target analyses of both public and custom bioassays, generation of high throughput screening fingerprints (HTSFPs), and an optional preloaded database that provides access to a substantial portion of publicly available bioactivity data. bioassayR is implemented as an open-source R/Bioconductor package available from .