BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification

Background A number of computational tools for metabolism prediction have been developed over the last 20 years to predict the structures of small molecules undergoing biological transformation or environmental degradation. These tools were largely developed to facilitateabsorption, distribution, metabolism, excretion, and toxicity (ADMET) studies, although there is now a growing interest in using such tools to facilitate metabolomicsand exposomicsstudies. However, their use and widespread adoption is still hampered by several factors, including their limited scope, breath of coverage, availability, and performance.