Benefit of Retraining pKa Models Studied Using Internally Measured Data-Reference-Cited by-同舟云学术

Benefit of Retraining pKa Models Studied Using Internally Measured Data

Published:2015-06-29 Issue:7 Volume:55 Page:1449-1459
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Gedeck Peter¹,Lu Yipin²,Skolnik Suzanne³,Rodde Stephane⁴,Dollinger Gavin²,Jia Weiping²,Berellini Giuliano³,Vianello Riccardo⁴,Faller Bernard⁴,Lombardo Franco³

Affiliation:

1. Novartis Institute for Tropical Diseases Pte. Ltd., 10 Biopolis Road, #05-01 Chromos, Singapore 138670, Singapore

2. Novartis Institute for Biomedical Research, 5300 Chiron Way, Emeryville, California 94608, United States

3. Novartis Institute for Biomedical Research, 250 Massachusetts Ave, Cambridge, Massachusetts 02139, United States

4. Novartis Institute for Biomedical Research, Postfach, CH-4002 Basel, Switzerland

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.5b00172

Reference38 articles.

1. Acidic and Basic Drugs in Medicinal Chemistry: A Perspective

2. Computational Determination of Aqueous pKa Values of Protonated Benzimidazoles (Part 1)

3. First-Principles Calculation of pKa Values for Organic Acids in Nonaqueous Solution

4. Comparative Analysis of QSAR Models for Predicting pKa of Organic Oxygen Acids and Nitrogen Bases from Molecular Structure

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