Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstrasse 2, D-53113 Bonn, Germany.
J Chem Inf Model. 2012 Jul 23;52(7):1769-76. doi: 10.1021/ci300206e. Epub 2012 Jun 15.
We introduce the SAR matrix data structure that is designed to elucidate SAR patterns produced by groups of structurally related active compounds, which are extracted from large data sets. SAR matrices are systematically generated and sorted on the basis of SAR information content. Matrix generation is computationally efficient and enables processing of large compound sets. The matrix format is reminiscent of SAR tables, and SAR patterns revealed by different categories of matrices are easily interpretable. The structural organization underlying matrix formation is more flexible than standard R-group decomposition schemes. Hence, the resulting matrices capture SAR information in a comprehensive manner.
我们引入了 SAR 矩阵数据结构，旨在阐明从大型数据集提取的结构相关活性化合物产生的 SAR 模式。SAR 矩阵是基于 SAR 信息含量系统地生成和排序的。矩阵生成计算效率高，能够处理大型化合物集。矩阵格式类似于 SAR 表，不同类别矩阵揭示的 SAR 模式易于解释。矩阵形成的结构组织比标准 R 基团分解方案更灵活。因此，生成的矩阵全面捕捉 SAR 信息。
