pK50─A Rigorous Indicator of Individual Functional Group Acidity/Basicity in Multiprotic Compounds
Author:
Affiliation:
1. Simulations Plus, Inc., 42505 10th Street West, Lancaster, California 93534, United States
Funder
Simulations Plus, Inc.
Publisher
American Chemical Society (ACS)
Subject
Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00187
Reference24 articles.
1. Predicting the pKa of Small Molecules
2. Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico pKa Prediction
3. Dissoziationskonstanten von mehrbasischen Säuren und ihre Anwendung zur Berechnung molekularer Dimensionen
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2. Best of both worlds: An expansion of the state of the art pKa model with data from three industrial partners;Molecular Informatics;2024-06-21
3. Avoid missing pKas: High-throughput workflow using solution pH-metric in tandem with UV-metric measurements;Journal of Pharmaceutical and Biomedical Analysis;2023-09
4. Can an Amine Be a Weaker and a Stronger Base at the Same Time? Curious Cases of Chameleonic Ionization;ACS Physical Chemistry Au;2023-08-31
5. Comment on the Definition and Labeling of pK50;Journal of Chemical Information and Modeling;2023-08-21
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