Understanding the metabolic fate of pharmaceutical drugs is a critical component of modern drug discovery and safety testing. Tracking these metabolic changes is notoriously difficult. Identifying the precise structures of drug metabolites within complex mixtures remains a massive analytical bottleneck. To overcome this hurdle, we have integrated BioTransformer in SIRIUS. Researchers have benchmarked this approach using six diverse model drugs and found that it not only bypasses the need for exhaustive manual identification but actively expands our structural coverage of the metabolome.
V. Pozo Garcia et al. Arch. Toxicol. (2026) 10.1007/s00204-025-04248-0
