Molecular Design
OCTOBER 20, 2024
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.
Metabolite Tales Blog
DECEMBER 13, 2023
To curb glucuronidation at that position a gem-dimethyl group was incorporated which not only boosted metabolic stability, but also resulted in increased potency of the final lead compound. J Pharm Biomed Anal. Sundararaghavan VL, Sindhwani P, Hinds TD Jr. Oncotarget. Greenberg, J., Watanabe, K., Makino, C., and LaCreta, F.
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Practical Cheminformatics
AUGUST 3, 2023
Many papers I’ve read recently use the MoleculeNet dataset, released by the Pande group at Stanford in 2017, as the “standard” benchmark. Initially, I would recommend aqueous solubility, membrane permeability, in vitro metabolic stability, and biochemical assays. This is a mistake. I have a few ideas.
Metabolite Tales Blog
MARCH 1, 2023
2017, 30, 1, 13–37 [link] 2a Drug Metab. 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.
Drug Target Review
JANUARY 16, 2025
Biochemical Journal , 474(7):11091125, 2017. Cyclic Peptide Design, Chapter 2: Strategies to Enhance Metabolic Stabilities. Nature Reviews Drug Discovery , 7(7):608624, 2008. Dougherty PG, Qian Z, Pei D. Macrocycles as protein-protein interaction inhibitors. Tools and rules for macrocycles. Jain AN, Brueckner AC, Jorge C, et al.
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