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Assessment of AI-generated chemical structures using ML

Molecular Design

One way of doing this is to build models for predicting biological activity and other pharmaceutically relevant properties such as aqueous solubility, permeability and metabolic stability.

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Metabolism of five membered nitrogen containing heterocycles

Metabolite Tales Blog

2009, 41, 157-167 [link] 19 Molecules. 44, 797–814 [link] Take a look at our other blogs The post Metabolism of five membered nitrogen containing heterocycles appeared first on Hypha Discovery. 1997, 25, 863-872 [link] 17a Drug Metab. 1994, 22, 651-658 [link] 17b Drug Metab. 2020, 25, 4309 [link] 20 Drug Metab.

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Efficient trajectories

Molecular Design

Design decisions in lead optimization are typically supported by assays for a range of properties such as solubility, permeability, metabolic stability and off-target activity as well as pharmacokinetic studies.