Sulfotransferase‐mediated phase II drug metabolism prediction of substrates and sites using accessibility and reactivity‐based algorithms.
Shivam Kumar Vyas,
Avik Das,
Upadhyayula Suryanarayana Murty
et al.
Abstract:Sulphotransferases (SULTs) are a major phase II metabolic enzyme class contributing ~20 % to the Phase II metabolism of FDA‐approved drugs. Ignoring the potential for SULT‐mediated metabolism leaves a strong potential for drug‐drug interactions, often causing late‐stage drug discovery failures or black‐boxed warnings on FDA labels. The existing models use only accessibility descriptors and machine learning (ML) methods for class and site of sulfonation (SOS) predictions for SULT. In this study, a variety of ac… Show more
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