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...
Journal of chemical information and modeling
40311114
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...
Synthesis planning programs trained on chemical reaction data can design efficient routes to new molecules of interest, but are limited in their ability to leverage rare chemical transformations. This challenge is acute for enzymatic reactions, which...
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...
Journal of chemical information and modeling
38427962
Multiscale modeling of complex molecular systems, such as macromolecules, encompasses methods that combine information from fine and coarse representations of molecules to capture material properties over a wide range of spatiotemporal scales. Being ...
Journal of chemical information and modeling
38995078
Machine learning-driven computer-aided synthesis planning (CASP) tools have become important tools for idea generation in the design of complex molecule synthesis but do not adequately address the stereochemical features of the target compounds. A no...
Journal of chemical information and modeling
38976447
In drug candidate design, clearance is one of the most crucial pharmacokinetic parameters to consider. Recent advancements in machine learning techniques coupled with the growing accumulation of drug data have paved the way for the construction of co...
Journal of chemical information and modeling
38949069
This study addresses the challenge of accurately identifying stereoisomers in cheminformatics, which originates from our objective to apply machine learning to predict the association constant between cyclodextrin and a guest. Identifying stereoisome...
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
39824011
Alkenyl pheromones are a class of insect sex pheromones that are characterized by the presence of one or more double bonds, which can be either in the E(trans) or Z(cis) configuration. This structural variation is essential in mating, as it influence...
Journal of chemical information and modeling
39959996
Efficient R-group exploration in the vast chemical space, enabled by increasingly available building blocks or generative AI, remains an open challenge. Here, we developed an enhanced Free-Wilson QSAR model embedding R-groups by atom-centric pharmaco...