Development and assessment of a ChemInformatics model for accurate pKa prediction in aqueous medium
Author:
Funder
National Science Foundation
Publisher
Springer Science and Business Media LLC
Subject
Physical and Theoretical Chemistry
Link
https://link.springer.com/content/pdf/10.1007/s00214-023-03024-6.pdf
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5. Fujiki R, Matsui T, Shigeta Y, Nakano H, Yoshida N (2021) Recent developments of computational methods for p K a prediction based on electronic structure theory with solvation models. J 4(4): 849-64. https://doi.org/10.3390/j4040058
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1. Leveraging DFT and Molecular Fragmentation for Chemically Accurate pKa Prediction Using Machine Learning;Journal of Chemical Information and Modeling;2024-02-01
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