SAR Matrices: Automated Extraction of Information-Rich SAR Tables from Large Compound Data Sets
journal contributionposted on 20.02.2016, 16:36 by Anne Mai Wassermann, Peter Haebel, Nils Weskamp, Jürgen Bajorath
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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.