Computational Pharmaceutical Solid State Chemistry
Editor(s):
Yuriy A. Abramov,
First published:6 April 2016
Print ISBN:9781118700747 |Online ISBN:9781118700686 |DOI:10.1002/9781118700686
Copyright © 2016 John Wiley & Sons, Inc.
About this book
This book is the first to combine computational material science and modeling of molecular solid states for pharmaceutical industry applications.
• Provides descriptive and applied state-of-the-art computational approaches and workflows to guide pharmaceutical solid state chemistry experiments and to support/troubleshoot API solid state selection
• Includes real industrial case examples related to application of modeling methods in problem solving
• Useful as a supplementary reference/text for undergraduate, graduate and postgraduate students in computational chemistry, pharmaceutical and biotech sciences, and materials science
• Provides descriptive and applied state-of-the-art computational approaches and workflows to guide pharmaceutical solid state chemistry experiments and to support/troubleshoot API solid state selection
• Includes real industrial case examples related to application of modeling methods in problem solving
• Useful as a supplementary reference/text for undergraduate, graduate and postgraduate students in computational chemistry, pharmaceutical and biotech sciences, and materials science
Author Bios
Yuriy A. Abramov, PhD, is a Senior Principal Scientist with over 14 years of experience in computational sciences in drug discovery and development with Pfizer, Inc., in Groton, CT, USA. He holds a PhD in Physical Chemistry from the D. Mendeleev University of Chemical Technology of Russia and Karpov Institute of Physical Chemistry in Moscow.
Table of Contents
Export Citations
CHAPTER 4
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Improving Force Field Parameters for Small-Molecule Conformation Generation (Pages: 57-85)
CHAPTER 5
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Advances in Crystal Structure Prediction and Applications to Pharmaceutical Materials (Pages: 87-115)
CHAPTER 6
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Integrating Computational Materials Science Tools in Form and Formulation Design (Pages: 117-144)
CHAPTER 7
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Current Computational Approaches at Astrazeneca for Solid-State and Property Predictions (Pages: 145-173)
CHAPTER 9
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New Developments in Prediction of Solid-State Solubility and Cocrystallization Using COSMO-RS Theory (Pages: 211-233)
CHAPTER 11
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Molecular Simulation Methods to Compute Intrinsic Aqueous Solubility of Crystalline Drug-Like Molecules (Pages: 263-286)
CHAPTER 12
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