Metabolite Tales Blog
MAY 12, 2023
Now >20% of all commercialised medicines in the pharmaceutical industry contain a fluorine atom [2]. 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. 2022), JBMR Plus, 6: e10557. Benjamin M.
Drug Target Review
SEPTEMBER 20, 2023
Training AI/ML tools to predict results of otherwise complex and time-consuming calculations is gaining traction in pharmaceutical R&D. To really benefit from AI, the pharmaceutical industry must be more open to data sharing. Research and Development in the Pharmaceutical Industry | Congressional Budget Office [Internet].
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Practical Cheminformatics
AUGUST 3, 2023
Most pharmaceutical compounds tend to have solubilities somewhere between 1 and 500 µM. In a 2022 review by Haddad of the CNS penetration of antibiotics, the percentage of Ceftriaxone in CSF relative to plasma varied between 0.5 Many have suggested that pharmaceutical companies should open more of their data to the community.
Metabolite Tales Blog
MARCH 1, 2023
2018, 26, 965-972 [link] 4a Pharmaceutics, 2022, 14, 1001 [link] 5 Phys. 2017, 30, 1, 13–37 [link] 2a Drug Metab. 2006 , 34, 145-51 [link] 3 Drug Metab. 1980, 8, 34-38 [link] 4 J. Food Drug Anal. 2000, 2, 195-201 [link] 6 Biochem. 1966 98, 266-277 [link] 7 Metabolites. 2023, 13, 1, 92- [link] 8 J.
Practical Cheminformatics
JANUARY 2, 2024
2022 saw the emergence of deep learning (DL) methods for docking. Prospective Validation of Machine Learning Algorithms for Absorption, Distribution, Metabolism, and Excretion Prediction: An Industrial Perspective [link] One of my favorite papers of 2023 provided a tour de force in method comparison. Can We Build Better Benchmarks?
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