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Quantitative structure-epigenetic activity relationships

Abstract:

The relevance of epigenetic drug discovery has increased during the past few years as revealed by the augmenting number of related publications and the amount of structure-epigenetic activity data in compound databases. This chapter discusses the current status of epigenetic target-based therapies. It is also analyzed the progress of quantitative structure-activity relationship (QSAR) models developed for compound databases screened with epigenetic targets. A special emphasis is made on compounds directed to inhibitors of DNA methyltransferases, one of the first epigenetic target families associated with therapeutic potential. Novel approaches applied to develop models for inhibitors of bromodomains, other epigenetic target families with high relevance in modern drug discovery programs, are also discussed. The chapter analyses epigenetic activity landscape modeling, activity cliffs, and activity cliff generators and their relevance to develop QSAR models. Computational methods applied to elucidate Quantitative Structure-Epigenetic Activity Relationships are in line with the increasing and developing research area of Epi-informatics.