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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. Generally you should also validate your models and this is especially important for models with large numbers of adjustable parameters.

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Metabolism of five membered nitrogen containing heterocycles

Metabolite Tales Blog

2018, 26, 965-972 [link] 4a Pharmaceutics, 2022, 14, 1001 [link] 5 Phys. 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. 2017, 30, 1, 13–37 [link] 2a Drug Metab. Food Drug Anal.

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Efficient trajectories

Molecular Design

While the Ro5 article highlighted molecular size and lipophilicity as pharmaceutical risk factors, the rule itself is actually of limited utility as a drug design tool. The orchids in Blanchisseuse have been particularly good this year and I’ll include some photos of them to break the text up a bit.