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"Helps you choose the right computational tools and techniques to meet your drug design goals. Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts:.:. ;. Part One, The Drug Design Process, sets forth a variety of design processes suitable for a."

"There are books that talk about drug design tools, algorithms, and math- ematical functions, and books that give some results showing that one compound worked better than another for inhibiting a particular enzyme. However, these books spend surprisingly little time discussing the process that the chemist goes through to actually design a new drug molecule. This book is oriented around the way that computational techniques are utilized in the drug design process."

"This book guides medicinal chemists in how to implement early ADMET testing in their workflow in order to improve both the speed and efficiency of their efforts. Although many pharmaceutical companies have dedicated groups directly interfacing with drug discovery, the scientific principles and strategies are practiced in a variety of different ways. This book answers the need to regularize the drug discovery interface; it defines and reviews the field of ADME for medicinal chemists. In addition, the scientific principles and the tools utilized by ADME scientists in a discovery setting, as applied to medicinal chemistry and structure modification to improve drug-like properties of drug candidates, are examined."

"This book describes the torrent of data generated through research on the neurobiology and psychology of drug addiction, and discusses the role of mathematical and computational modeling in the development of more testable and rigorous models of addiction."

""Computational biology drives discovery through its use of high-throughput informatics approaches. This book provides a road map of the current drug development process and how computational biology approaches play a critical role across the entire drug discovery pipeline. Through the use of previously unpublished, real-life case studies the impact of a range of computational approaches are discussed at various phases of the pipeline. Additionally, a focus section provides innovative visualisation approaches, from both the drug discovery process as well as from other fields that utilise large datasets, recognising the increasing use of such technology. Serving the needs of early career and more experienced scientists, this up-to-date reference provides an essential introduction to the process and background of drug discovery, highlighting how computational researchers can contribute to that pipeline"--Provided by publisher."

"This book introduces drug researchers to the novel computational approaches of pathway analysis and explains the existing applications that can save time and money in the drug discovery process. It covers traditional computational methods and software for pathway analysis microarray, proteomics, and metabolomics. It explains pathway reconstruction of diseases and toxic states, pathway analysis in various phases, dynamic modeling of drug responses, and more."

"This book reviews the algorithms for processing geometric data, with a practical focus on important techniques not covered by traditional courses on computer vision and computer graphics. Features, presents an overview of the underlying mathematical theory, covering vector spaces, metric space, affine spaces, differential geometry, and finite difference methods for derivatives and differential equations, reviews geometry representations, including polygonal meshes, splines, and subdivision surfaces, examines techniques for computing curvature from polygonal meshes, describes algorithms for mesh smoothing, mesh parametrization, and mesh optimization and simplification, discusses point location databases and convex hulls of point sets, investigates the reconstruction of triangle meshes from point clouds, including methods for registration of point clouds and surface reconstruction, provides additional material at a supplementary website, and includes self-study exercises throughout the text."