Machine learning and molecular descriptors enable rational solvent selection in asymmetric catalysis

Asymmetric Catalysis.

H ighlighting this issue of PNAS and the forthcoming one* is a Special Feature comprising 8 Perspectives and 44 research articles that cover aspects of asymmetric catalysis, the phenomenon whereby a chiral catalyst promotes the conversion of an achiral substrate to a chiral product with a preference for the formation of one of the mirror image isomers (enantiomers). The demand for chiral compou...

Development of CYP3A4 inhibition models: comparisons of machine-learning techniques and molecular descriptors.

Computational models of cytochrome P450 3A4 inhibition were developed based on high-throughput screening data for 4470 proprietary compounds. Multiple models differentiating inhibitors (IC(50) <3 microM) and noninhibitors were generated using various machine-learning algorithms (recursive partitioning [RP], Bayesian classifier, logistic regression, k-nearest-neighbor, and support vector machine...

Strategies in asymmetric catalysis

The stereochemistry of an organic compound can have a profound influence on many of its most important properties. For example, the enantiomeric forms of a drug molecule can have completely different biological effects, and polymers that differ only in the stereochemistry of their backbones can have quite dissimilar macroscopic physical characteristics. Control over the stereochemical outcome o...

Studies in Asymmetric Catalysis: Supramolecular Catalysis and Borane-assisted Hydrogenation

synthesis of sulfides from alcohols and thiols in solvent-freeconditions and deoxygenation of sulfoxides

کاتالیست یک سنتز جدید برای تیواترها توصیف شده است. واکنش الکل ها با آریل، هتروآریل و آلکیل تیو ل ها درحضور 1،3،5- تری آزو- 2،4،6- تری فسفرین-2،2،4،4،6،6 هگزاکلراید ((tapc به عنوان یک کاتالیست موُثر، بازده های خوب تا عالی از تیواترها را حاصل می کند. علاوه براین، واکنش تحت شرایط بدون فلز و بدون حلال پیش می رود، بنابراین یک مکمل جالب برای روش های شناخته شده سنتز تیواترها ارائه می دهد. یک مکانیسم ا...