Which boronic acids are used most frequently for synthesis of bioactive molecules?

Boronic acids are essential building blocks used for the synthesis of bioactive molecules, the generation of chemical libraries and the exploration of structure-activity relationships. As a result, more than ten thousand boronic acids are commercially available. Medicinal chemists are therefore facing a challenge; which of them should they select to maximize information obtained by the synthesis of new target molecules. The present article aims to help them to make the right choices. The boronic acids used frequently in the synthesis of bioactive molecules were identified by mining several large molecular and reaction databases and their properties were analyzed. Based on the results a diverse set of boronic acids covering well the bioactive chemical space was selected and is suggested as a basis for library design for the efficient exploration of structure-activity relationships. A Boronic Acid Navigator web tool which helps chemists to make their own selection is also made available at https://bit.ly/boronics.

Automated summary

Boronic acids are crucial for synthesizing bioactive molecules and exploring structure-activity relationships. With over ten thousand commercially available options, medicinal chemists face the challenge of selecting the most informative ones for new target molecule synthesis. This article identifies frequently used boronic acids and their properties through mining large databases, and proposes a diverse set of boronic acids for efficient library design. In addition, a web tool called the Boronic Acid Navigator is provided to assist chemists in making their own selections.