Molecular Test Systems for Computational Selectivity Studies and Systematic Analysis of Compound Selectivity Profiles

For chemical genetics and chemical biology, an important task is the identification of small molecules that are selective against individual targets and can be used as molecular probes for specific biological functions. To aid in the development of computational methods for selectivity analysis, molecular benchmark systems have been developed that capture compound selectivity data for pairs of targets. These molecular test systems are utilized for “selectivity searching” and the analysis of structure–selectivity relationships. Going beyond binary selectivity sets focusing on target pairs, a methodological framework, Molecular Formal Concept Analysis (MolFCA), is described for the definition and systematic mining of compound selectivity profiles.