We report advances in proprietary in vitro green chemistry-based technology, mimicking in vivo metabolism of several chemical entities used in pharmaceuticals, cosmetics, and agrochemicals. Our catalysts enable prediction of metabolism patterns with soft-spot analysis and the methodology introduces new paradigms for drug discovery and drug-drug interactions for clinical diagnostics. Metabolites are implicated in adverse drug reactions and are the subject of intense scrutiny in drug R&D. Present-day processes involving animal studies are expensive, labor-intensive, and chemically inconclusive. Our catalysts (azamacrocyclic) are sterically protected and electronically activated, providing speed, stability, and scalability. We predict structures of metabolites, prepare them on a large scale by oxidation, and elucidate chemical structures. Comprehensive safety evaluation enables researchers to conduct more complete in vitro metabolism studies, confirm structure and generate quantitative measures of toxicity. We define an animal-free platform that identifies a more complete set of safety-relevant drug metabolites to accelerate the pace of drug discovery and development

Chemosynthetic livers: Predict, prepare and prove the structure, activity and toxicity of drug metabolites: New results

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ACS Spring 2023

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