Challenges and recommendations for obtaining chemical structures of industry-provided repurposing candidates

► We describe how NCATS and MRC repurposing projects have not included structures. ► We show this omission of structures prevents in silico repurposing. ► Data gathering and curation to assign structures is replicated unnecessarily. ► Common problems arise mapping company codes to small-molecule structures. ► We provide structures for most of these molecules to enable in silico approaches.