ZINCPharmer：ZINC 数据库中的药效团搜索。
ZINCPharmer: pharmacophore search of the ZINC database.
机构信息
Department of Computational and Systems Biology, University of Pittsburgh, 3501 Fifth Avenue, Pittsburgh, PA 15260, USA.
出版信息
Nucleic Acids Res. 2012 Jul;40(Web Server issue):W409-14. doi: 10.1093/nar/gks378. Epub 2012 May 2.
Abstract
ZINCPharmer (http://zincpharmer.csb.pitt.edu) is an online interface for searching the purchasable compounds of the ZINC database using the Pharmer pharmacophore search technology. A pharmacophore describes the spatial arrangement of the essential features of an interaction. Compounds that match a well-defined pharmacophore serve as potential lead compounds for drug discovery. ZINCPharmer provides tools for constructing and refining pharmacophore hypotheses directly from molecular structure. A search of 176 million conformers of 18.3 million compounds typically takes less than a minute. The results can be immediately viewed, or the aligned structures may be downloaded for off-line analysis. ZINCPharmer enables the rapid and interactive search of purchasable chemical space.
摘要
ZINCPharmer（http://zincpharmer.csb.pitt.edu）是一个在线界面，使用 Pharmer 药效团搜索技术搜索可购买的 ZINC 数据库化合物。药效团描述了相互作用的基本特征的空间排列。与明确定义的药效团匹配的化合物可以作为药物发现的潜在先导化合物。ZINCPharmer 提供了从分子结构直接构建和精炼药效团假设的工具。对 1830 万种化合物的 1.76 亿种构象的搜索通常不到一分钟。结果可以立即查看，也可以下载对齐的结构进行离线分析。ZINCPharmer 实现了可购买化学空间的快速互动搜索。
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