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Cambridge MedChem Consulting

Predicting sites of metabolism

I've updated the predicting sites of metabolism page

https://www.cambridgemedchemconsulting.com/resources/ADME/predicting_metabolism.html

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Predicting sites of metabolism

I've added GLORYx to the predicting metabolism page.

GLORYx predicts phase I and phase II metabolites for the chemical compound(s) provided by the user. The method is based on the FAME site of metabolism (SoM) prediction combined with sets of reaction rules encoding both phase I and phase II metabolic reactions.

GloryOutput

I tried a range of other molecules and GLORYx was really very impressive in identifying potential metabolites.

Updated Drug Discovery Resources

I've done some updates to the Drug Discovery Resources.

The Following Pages have been Updated

Macrocycles
Predicting Metabolism
Covalent Inhibitors

PROteolysis TArgeting Chimeras (PROTACs), Lysosome Targeting Chimeras (LYTACs), and ENDosome TArgeting Chimeras (ENDTACs)

Predicting Sites of Metabolism page updated

I've updated the Predicting sites of metabolism page.

Predicting sites of metabolism

I have updated the drug discovery resources on predicting sites of metabolism, I've added several new tools and web-based resources.

Aldehyde Oxidase page updated

I’ve updated the page on Aldehyde Oxidase, an enzyme in metabolism of a wide variety of nitrogen heterocycles.

I’ve also included A recent publication DOI that suggests a simple test for the early identification of heteroaromatic drug candidates that have a high probability of metabolism by AO. Bis(((difluoromethyl)sulfinyl)oxy)zinc (DFMS) was used as a source of the CF2H racial, simple LCMS was then used to identify a characteristic M+50 peak. It is also possible to scale up and isolate these metabolically blocked compounds and retest them for improved qualities.

Updates

I’ve added a sections on fragment-based screening, solubility and updated the section on metabolism.