Computational Chemistry Approach in the Assessment of Potential Acyl Glucuronide-Mediated Toxicity

Key Points

• In silico screening enables safer compound modifications by predicting effects on acyl glucuronide half-life.
• This analysis allows for ranking compounds to identify those with reduced toxicity potential based on their metabolites.
• Employing a computational chemistry approach, the study enhances drug discovery by focusing on metabolite-related risks.
• The findings highlight the need for integrating modeling methods in early drug development to mitigate toxic risks.