Evaluation of machine learning models for the accelerated prediction of density functional theory calculated 19F chemical shifts based on local atomic environments

Evaluation of machine learning models for the accelerated prediction of density functional theory calculated 19F chemical shifts based on local atomic environments

The introduction of fluorine in compounds plays a crucial role in drug development as it greatly influences their final pharmacokinetic and dynamic properties. Due to the prevalence of fluorine in FDA-approved drugs in recent years, identifying the mechanisms driving their chemical transformations h...

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Bibliographic Details
Main Authors: Sophia Li, Emma Wang, Leia Pei, Sourodeep Deb, Prashanth Prabhala, Sai Hruday Reddy Nara, Raina Panda, Shiven Eltepu, Marx Akl, Larry McMahan, Edward Njoo
Format: Article
Language:English
Published: Elsevier 2024-12-01
Series:Artificial Intelligence Chemistry
Subjects:
Machine learning
19F NMR Spectroscopy
Chemical shifts
Density functional theory
Gradient boosting regressor
Fluorine
Online Access:http://www.sciencedirect.com/science/article/pii/S2949747724000368
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