Chemical Biology and Drug Design
OCTOBER 5, 2023
However, the aldehyde functional group metabolic instability has severly hampered their development, except for voxelotor, which was approved in 2019 for SCD treatment.
Metabolite Tales Blog
JULY 5, 2023
Not only this, the reduction in rotatable bonds and consequent reduction in susceptibility to metabolism is an additional benefit [4]. The resulting macrocyclic structure was found to be associated with improved metabolic stability and low propensity for P-gp efflux compared to the acyclic analog [13]. Balazs et al.,
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Metabolite Tales Blog
JULY 5, 2023
Not only this, the reduction in rotatable bonds and consequent reduction in susceptibility to metabolism is an additional benefit [4]. The resulting macrocyclic structure was found to be associated with improved metabolic stability and low propensity for P-gp efflux compared to the acyclic analog [13]. Balazs et al.,
Metabolite Tales Blog
MAY 12, 2023
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. 2019 Oct 14;58(42):14824-14848, [link] [4] See [link] [5] The Dark Side of Fluorine. 3] The Fluorination of C-H Bonds: Developments and Perspectives.
Metabolite Tales Blog
APRIL 4, 2023
Deuteration at this position was found to block generation of a less selective primary amide metabolite in vivo and increase metabolic stability. Adagrasib metabolism after single and multiple oral dosing in humans. Adagrasib metabolism after single and multiple oral dosing in humans. link] [5] Rahbaek et al.,
Metabolite Tales Blog
MARCH 1, 2023
2019, 14, 2, 142–16 [link] 10 Chem. 1990, 1034, 233-237 [link] 13 Metabolism of pyrazole in the Rat [link] 14 Drug Metab. 2000, 2, 195-201 [link] 6 Biochem. 1966 98, 266-277 [link] 7 Metabolites. 2023, 13, 1, 92- [link] 8 J. 2018, 61, 5, 2041–205 [link] 9 ACS Chem. 1993, 6, 2, 174–179 [link] 11 Xenobiotica. 1991, 21, 1179-1183.
Practical Cheminformatics
JANUARY 2, 2024
For instance, DiffDock was trained on structures deposited in the PDB before 2019 and tested on structures deposited in 2019 and later. Do Deep Learning Models Really Outperform Traditional Approaches in Molecular Docking [link] 1.2 Training/test Set Bias Most DL docking programs were trained and tested on time splits from the PDB.
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