Automated Structure Verification Process at Sanofi

This case study details the automated structure verification (ASV) process implemented by Sanofi's Structural Analysis Team to enhance efficiency in synthetic chemistry. The ASV system, developed over more than a decade, aims to reduce repetitive tasks for NMR experts, allowing them to focus on complex structure elucidation. The workflow integrates with the Laboratory Information Management System (LIMS) to compare experimental 1H NMR spectra with existing data, utilizing a Hit Quality Index (HQI) for compatibility assessment. The study highlights the reliability of the ASV system, particularly when prior structure data is available, and discusses improvements made to increase accuracy by updating the prediction database with confirmed structures. Additionally, the case study outlines mechanisms to mitigate false negatives in results, such as automatic warnings for low signal-to-noise ratios. The ongoing development of the ASV capabilities aims to further enhance structure verification processes within the organization.