AIMC Topic: Stereoisomerism
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AI-Augmented R-Group Exploration in Medicinal Chemistry.
Journal of chemical information and modeling
Feb 17, 2025
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...
Alkenyl pheromones: Raman spectroscopic analysis, DFT modeling, and machine learning for stereoisomerism evaluation.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Jan 7, 2025
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...
Finding Relevant Retrosynthetic Disconnections for Stereocontrolled Reactions.
Journal of chemical information and modeling
Jul 12, 2024
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...
Prediction of Human Liver Microsome Clearance with Chirality-Focused Graph Neural Networks.
Journal of chemical information and modeling
Jul 8, 2024
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...
Stereoisomers Are Not Machine Learning's Best Friends.
Journal of chemical information and modeling
Jul 1, 2024
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...
Physics-Informed Deep Learning Approach for Reintroducing Atomic Detail in Coarse-Grained Configurations of Multiple Poly(lactic acid) Stereoisomers.
Journal of chemical information and modeling
Mar 1, 2024
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 ...
Merging enzymatic and synthetic chemistry with computational synthesis planning.
Nature communications
Dec 14, 2022
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...
Artificial neural networks to model the enantioresolution of structurally unrelated neutral and basic compounds with cellulose tris(3,5-dimethylphenylcarbamate) chiral stationary phase and aqueous-acetonitrile mobile phases.
Journal of chromatography. A
Apr 11, 2022
Artificial neural networks (ANN; feed-forward mode) are used to quantitatively estimate the enantioresolution (Rs) in cellulose tris(3,5-dimethylphenylcarbamate) of chiral molecules from their structural information. To the best of our knowledge, for...
A photonic crystal fiber-based fluorescence sensor for simultaneous and sensitive detection of lactic acid enantiomers.
Analytical and bioanalytical chemistry
Jan 13, 2022
A photonic crystal fiber (PCF)-based fluorescence sensor is developed for rapid and sensitive detection of lactic acid (LA) enantiomers in serum samples. The sensor is fabricated by chemical binding dual enzymes on the inner surface of the PCF with n...
Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical Rotation.
Journal of chemical information and modeling
Dec 22, 2020
In this study, machine learning algorithms were investigated for the classification of organic molecules with one carbon chiral center according to the sign of optical rotation. Diverse heterogeneous data sets comprising up to 13,080 compounds and th...
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