Drug Target Review
JUNE 12, 2023
The system optimised the molecules that were most likely to succeed in terms of potency, metabolic stability, synthetic accessibility, and more. The novel molecules were further ranked based on their ADME and selectivity profiles.
Molecular Design
OCTOBER 20, 2024
Whether or not ML models ultimately prove to be fit for this purpose it is worth pointing out that many visionaries and thought leaders who tout computation as a panacea to humanity’s ills fail to recognize the complexity of biology (take a look at In The Pipeline posts from 2007 | 2015 | 2024 ).
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Molecular Design
MAY 11, 2019
back in 2015 and you may find this review of that seminal contribution to the drug design literature to be informative. 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.
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. ACS Medicinal Chemistry Letters 2015 6 (8), 925-929, [link] [11] Kinesin Spindle Protein (KSP) Inhibitors. Blackaby, Alastair J. Lyssikatos, Peter W.
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