[摘要]：The study of structure-activity relationships (SARs) of small mols. is of fundamental importance in medicinal chem. and drug design. Here, we introduce an approach that combines the anal. of similarity-based mol. networks and SAR index distributions to identify multiple SAR components present within sets of active compds. Different compd. classes produce mol. networks of distinct topol. Subsets of compds. related by different local SARs are often organized in small communities in networks annotated with potency information. Many local SAR communities are not isolated but connected by chem. bridges, i.e., similar mols. occurring in different local SAR contexts. The anal. makes it possible to relate local and global SAR features to each other and identify key compds. that are major determinants of SAR characteristics. In many instances, such compds. represent start and end points of chem. optimization pathways and aid in the selection of other candidates from their communities.
