Pharmer：高效准确的药效团搜索。
Pharmer: efficient and exact pharmacophore search.
机构信息
Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania, United States.
出版信息
J Chem Inf Model. 2011 Jun 27;51(6):1307-14. doi: 10.1021/ci200097m. Epub 2011 Jun 2.
Abstract
Pharmacophore search is a key component of many drug discovery efforts. Pharmer is a new computational approach to pharmacophore search that scales with the breadth and complexity of the query, not the size of the compound library being screened. Two novel methods for organizing pharmacophore data, the Pharmer KDB-tree and Bloom fingerprints, enable Pharmer to perform an exact pharmacophore search of almost two million structures in less than a minute. In general, Pharmer is more than an order of magnitude faster than existing technologies. The complete source code is available under an open-source license at http://pharmer.sourceforge.net .
摘要
药效团搜索是许多药物发现工作的关键组成部分。Pharmer 是一种新的计算方法，用于药效团搜索，可以根据查询的广度和复杂性进行扩展，而不是根据正在筛选的化合物库的大小进行扩展。两种新的药效团数据组织方法，Pharmer KDB-树和 Bloom 指纹，使 Pharmer 能够在不到一分钟的时间内对近两百万个结构执行精确的药效团搜索。一般来说，Pharmer 的速度比现有技术快一个数量级以上。完整的源代码可在开源许可证下在 http://pharmer.sourceforge.net 获得。
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