The drug discovery research industry is seeing a growing prevalence of chemically-modified, biologically-based therapeutic candidates. This trend creates urgent and novel challenges for data management and analysis informatics software, necessary for supporting cross-functional teams of scientists bridging across biology and chemistry. Andrew LeBeau and Troy Humphreys at Domatics discuss key challenges and how to address them, such as rigour in scientific definition of candidate therapeutics and opportunities to automate and streamline data analysis workflows.