Charting the chemical reaction space for DNA-encoded library design

DNA-encoded libraries (DELs) are a powerful technology for target-based small molecule screening. DEL design raises the question of chemical reaction selection for accessing chemical and especially structural diversity. However, chemical reaction space is vast, thus computer-assisted tools for reaction database mining are needed to support and enhance the efforts of medicinal and synthetic organic chemists. In this webinar Dr Andreas Brunschweiger, Professor at Chemistry and Chemical Biology of TU Dortmund expands on this research topic and shows how we can develop a computational tool allowing for filtering relevant reactions from the vast reaction space and organizing the still impressive number of potentially useful reactions by clustering. This tool and the mentioned approach shall support decision-making for DNA encoded library design to aid acceleration of Lead Identification workflows. Part of the Big Data in Chemistry webinar series Showcasing the work of top class chemistry researchers who have used Elsevier’s reaction and substance data from Reaxys database as input to their current research programs for algorithm development, predictive analytics and/or data visualisation for delivering actionable insights to accelerate synthesis workflows.