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Computational Approaches for the Prediction of Pka Values
Paperback
Series: QSAR in Environmental and Health Sciences
ISBN13: 9781138199910
Publisher: CRC Press
Published: Oct 18 2017
Pages: 175
Weight: 0.57
Height: 0.38 Width: 6.14 Depth: 9.21
Language: English
The acidity or basicity of a compound under various conditions is a crucial property for the action and detection of the compound as a drug, pollutant, or other active chemical agent. Thus, the ability to predict pKa values using theoretical methods is extremely useful. This book describes the insights that have been gained on the intrinsic and extrinsic features that influence a molecule's acidity and examines the computational methods developed to estimate acidity from a compound's molecular structure. It presents techniques for both general and specific applications.
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