Pharmer: efficient and exact pharmacophore search.
Pharmer: efficient and exact pharmacophore search.
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DOI：
10.1021/ci200097m
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发表时间：
2011-06-27
影响因子：
5.6
通讯作者：
Camacho CJ
中科院分区：
文献类型：
--
作者：
Koes DR;Camacho CJ
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，其与查询的广度和复杂性成比例，而不是被筛选的化合物库的大小。组织药效团数据的两种新方法，Pharmer KDB树和Bloom指纹，使Pharmer能够在不到一分钟的时间内对近200万个结构进行精确的药效团搜索。总的来说，Pharmer比现有技术快一个数量级以上。完整的源代码可以在http://pharmer.sourceforge.net上的开源许可证下获得。
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.