Addressing the Metabolic Stability of Antituberculars through Machine Learning
We present the first prospective application of our mouse liver microsomal (MLM) stability Bayesian model. CD117, an antitubercular thienopyrimidine tool compound that suffers from metabolic instability (MLM t1/2 1/2 values greater than or equal to 60 min. It is noteworthy that whole-cell efficacy and lack of relative mammalian cell cytotoxicity could not be predicted simultaneously. These results support the utility of our new MLM stability model in chemical tool and drug discovery optimization efforts.
Stratton, Thomas P.,Perryman, Alexander L.,Vilchèze, Catherine,Russo, Riccardo,Li, Shao-Gang,Patel, Jimmy S.,Singleton, Eric,Ekins, Sean,Connell, Nancy,Jacobs, William R.,Freundlich, Joel S.
supporting information
p. 1099 - 1104
(2017/10/18)
Synthesis of isomeric bromo(diethoxyphosphorylmethyl)furans
Series of the previously unknown bromo(diethoxyphosphorylmethyl)furans including four of six possible regioisomers is synthesized. The target products were obtained by bromination of the corresponding (diethoxyphosphorylmethyl) furans or by a four-step sy
Pevzner
experimental part
p. 362 - 372
(2009/06/28)
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