Lewell Xiao Qing, Jones Andrew C, Bruce Craig L, Harper Gavin, Jones Matthew M, McLay Iain M, Bradshaw John
Medicines Research Centre, GlaxoSmithKline Research and Development, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, UK.
J Med Chem. 2003 Jul 17;46(15):3257-74. doi: 10.1021/jm0300429.
This paper describes the development of a drug rings database and Web-based search tools. The database contains ring structures from both corporate and commercial databases, along with characteristic descriptors including frequency of occurrence as an indicator of synthetic accessibility and calculated property and geometric parameters. Analysis of the rings in several major databases is described, with illustrations of applications of the database in lead discovery programs where bioisosteres and geometric isosteres are sought.
本文描述了一个药物环数据库及基于网络的搜索工具的开发。该数据库包含来自公司和商业数据库的环结构，以及特征描述符，包括作为合成可及性指标的出现频率、计算属性和几何参数。文中描述了对几个主要数据库中环的分析，并举例说明了该数据库在寻找生物电子等排体和几何等排体的先导化合物发现计划中的应用。
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