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N-glucuronidation: the human element

Metabolite Tales Blog

N -glucuronidation: the human element By Julia Shanu-Wilson In our last blog of the year, we look at why N -glucuronidation of drugs is important in human drug metabolism. Glucuronidation is the most common phase II reaction observed in the metabolism of drugs in humans. Xuan Qin, Yong Wang, Kevin R. MacKenzie, John M.

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Metabolism of five membered nitrogen containing heterocycles

Metabolite Tales Blog

Bicyclic structures containing five membered rings such as indoles, consisting of a six-membered benzene ring fused to a five-membered pyrrole ring, are also increasingly relevant as growing research fields such as psychedelics make use of these scaffolds, often found in natural products. Building on the extensive review by Dalvie et al.

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We Need Better Benchmarks for Machine Learning in Drug Discovery

Practical Cheminformatics

Recent blog posts from Greg Landrum examined the impact of combining IC50 and Ki data from different assays. Initially, I would recommend aqueous solubility, membrane permeability, in vitro metabolic stability, and biochemical assays. For example, the widely used MoleculeNet BACE dataset was collected from 55 papers.

Drugs 84
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Breaking C-F bonds in drugs

Metabolite Tales Blog

This was surprising given that replacement of a phenyl with a pyrimidine and fluorination of aryl or heteroaryl rings are techniques often used to increase metabolic stability. Chemical Reviews 2021 121 (8), 4678-4742, [link] Take a look at our other blogs The post Breaking C-F bonds in drugs appeared first on Hypha Discovery.

Drugs 52
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Small but mighty: the impact of tertiary alcohols in drug design

Metabolite Tales Blog

Improvement in metabolic stability Metabolism of some primary and secondary alcohols may result in further metabolism; to a carboxylic acid for 1 o ROHs via alcohol dehydrogenase and aldehyde dehydrogenase/aldehyde oxidase; and to a ketone for 2 o ROHs.