![]() ![]() We have introduced different numerical and graphical analysis methods to systematically search for SAR information in large compound data sets and extract available information. Furthermore, the NSG-SPT tools are publicly available, and our study also shows how to practically apply these SAR analysis methods to study large compound data sets. This information should be helpful to prioritize and select antimalarial candidate compounds for further chemical exploration. Applying the NSG-SPT analysis scheme, we have identified in the GSK collection compound subsets of high local SAR information content including both known and previously unknown antimalarial chemotypes, which yielded interpretable SAR patterns. The NSG-SPT approach first identifies subsets of compounds inducing local SAR discontinuity in data sets and then extracts available SAR information from these subsets in a graphically intuitive manner. ![]() ![]() We combine two graphical SAR analysis methods, Network-like Similarity Graphs (NSGs) and Similarity-Potency Trees (SPTs), to search for SAR information in a large and heterogeneous compound data set containing more than 13,000 antimalarial screening hits that was recently released by GlaxoSmithKline (GSK). ![]()
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