Diversity-Oriented Synthesis and Chemoinformatics: A Fruitful Synergy towards Better Chemical Libraries

Abstract

In these two decades, Diversity-Oriented Synthesis (DOS) has changed significantly: from the historical focus on structural diversity, new approaches have been developed in order to increase the biological outcome of the molecules within the library, such as the privileged-based DOS or the Diversity-Oriented Fluorescence Library Approach (DOFLA). In this context, chemoinformatics can assist organic chemists in identifying biologically-relevant regions of the chemical space not yet explored. Also, chemoinformatics tools can be used to graphically visualize and/or predict the structural diversity and complexity of the compounds within the library. This review highlights the improvement that DOS has received from chemoinformatics, presenting recent articles (published between 2016 and 2021) in which DOS libraries are analysed by chemoinformatics tools.