AIMC Topic: Stereoisomerism
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Machine Learning Classification of Chirality and Optical Rotation Using a Simple One-Hot Encoded Cartesian Coordinate Molecular Representation.
Journal of chemical information and modeling
May 12, 2025
Absolute stereochemical configurations and optical rotations were computed for 121,416 molecular structures from the QM9 quantum chemistry data set using density functional theory. A representation for the molecules was developed using Cartesian coor...
Analytical Quality by Design for Chiral Pharmaceuticals: A Robust HPLC Method for Upadacitinib Enantiomeric Quantification.
Chirality
May 1, 2025
Ensuring the enantiomeric purity of chiral pharmaceuticals is paramount for patient safety and therapeutic efficacy. Upadacitinib (UPA), a vital Janus kinase 1 (JAK-1) inhibitor for rheumatoid arthritis treatment, exemplifies this need. This study re...
Fusing 2D and 3D molecular graphs as unambiguous molecular descriptors for conformational and chiral stereoisomers.
Briefings in bioinformatics
Jan 19, 2023
The rapid progress of machine learning (ML) in predicting molecular properties enables high-precision predictions being routinely achieved. However, many ML models, such as conventional molecular graph, cannot differentiate stereoisomers of certain t...
Leveraging Machine Learning for Enantioselective Catalysis: From Dream to Reality.
Chimia
Aug 25, 2021
Catalyst optimization for enantioselective transformations has traditionally relied on empirical evaluation of catalyst properties. Although this approach has been successful in the past it is intrinsically limited and inefficient. To address this pr...
[Plasma ibuprofen enantiomers and their pharmacokinetics in Beagle dogs determined by HPLC].
Yao xue xue bao = Acta pharmaceutica Sinica
Dec 1, 2015
A chiral high-performance liquid chromatography method was developed for the simultaneous determination of ibuprofen enantiomers in dog plasma. It was used to study the pharmacokinetics in the Beagle dog after intravenous administration of racemic-ib...
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