Y. Abramov – Computational Pharmaceutical Solid State Chemistry (2016)

Автор: Y. Abramov
Название книги: Computational Pharmaceutical Solid State Chemistry
Формат: PDF
Жанр: Медицина
Страницы: 439
Качество: Изначально компьютерное, E-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.

It is impossible to imagine that any of the modern industries at the beginning of
twenty‐first century may survive and progress without application of computational
modeling. This observation is reflected in industries such as aviation and space,
chemical, oil/gas, materials, and pharmaceuticals. In pharmaceutical industry,
molecular
modeling applications in Drug Discovery have a 30‐year history of great
accomplishments; many of society’s greatest medicines were made possible, in part,
due to computational modeling. However, computational modeling support of Drug
Development has emerged only recently in full strength. An explanation for this
hindrance
is the high complexity of the modeling systems (solid and liquid phases of
relatively large and flexible molecules) coupled with high expectations for accurate
predictions that accompany late‐stage drug development. It is fair to state that in
order to overcome these challenges, typical modeling applications in Drug
Development are pushing the boundaries of fundamental theories and methods initially
tested on the simpler “classical” systems. Therefore, many of the modeling
applications in Drug Development became more feasible only with the recent
advances in computational power of high‐performance computing systems.
There are a number of chemistry books available related to computational
materials
science and to modeling of molecular solid state, but none of the books
cover current pharmaceutical industry applications. The intention of this book is to
highlight the importance of the computational pharmaceutical solid‐state chemistry
and to fill the gap in the current literature. The book examines the state‐of‐the‐art
computational approaches to guide and analysis of solid form experiments and to
optimize the physical and chemical properties of active pharmaceutical ingredient
(API) related to its stability, bioavailability, and formulatability. While all methods
and approaches described in the book appear to be state of the art, the book is addressed to a wide audience, including experts within the field and those without
much experience in molecular modeling. I anticipate the book will be useful not only
to the professional modelers in Drug Development but also to computational chemistry
community in Drug Discovery as well as to experimental researchers and
students
working in the fields of pharmaceutical sciences, solid‐state chemistry,
materials science, and medicinal chemistry.
The outline of the book is as follows. The book starts with a high‐level introduction
into the field of computational pharmaceutical solid‐state chemistry. Chapters
2–5 consider different computational approaches allowing physical stability analysis
(risk assessment) of pharmaceutical solid forms. Chapters 6 and 7 present industrial
examples of the application of computational pharmaceutical solid‐state chemistry at
Pfizer and AstraZeneca, respectively. Chapter 8 considers synthonic engineering of
pharmaceutical solid dosage form with a special focus on a surface energy and
morphology
prediction. Chapters 9–11 consider current state‐of‐the‐art computational
approaches of solubility prediction of solid drug‐like compounds. Chapter 12
reviews the use of solid‐state NMR (SSNMR) for studying small pharmaceutical
molecules in synergy with theoretical calculations of NMR parameters. A review of
molecular dynamic simulation of the various properties of amorphous pharmaceutical
compounds is presented in Chapter 13. Finally, Chapter 14 presents numerical
simulations of unit operations in pharmaceutical solid dose manufacturing with a
focus on contact drying, film coating, and milling.
I would like to thank all the contributors of this book for writing excellent chapters.
I am also grateful to my colleague Brian Samas for valuable discussions and suggestions,
which I believe made this book better. Finally, special thanks to my wife and
sister (Marina Skornyakova and Elena Abramova, respectively) for their support
during
the preparation of this book.