The rapid development of efficient computational tools has allowed researchers to tackle biological problems and to predict, analyse and monitor, at an atomic level, molecular recognition processes. This book offers a fresh perspective on how computational tools can aid the chemical biology research community and drive new research. Chapters from internationally renowned leaders in the field introduce concepts and discuss the impact of technological advances in computer hardware and software in explaining and predicting phenomena involving biomolecules, from small molecules to macromolecular systems. Important topics from the understanding of biomolecules to the modification of their functions are addressed, as well as examples of the application of tools in drug discovery, glycobiology, protein design and molecular recognition. Not only are the cutting-the-edge methods addressed, but also their limitations and possible future development. For anyone wishing to learn how computational chemistry and molecular modelling can provide information not easily accessible through other experimental methods, this book will be a valuable resource. It will be of interest to postgraduates and researchers in the biological and chemical sciences, medicinal and pharmaceutical chemistry, and theoretical chemistry.

This book offers a fresh perspective on how computational tools can aid the chemical biology research community and drive new research.

This book reviews recent physicochemical and biophysical techniques applied in drug discovery research, and it outlines the latest advances in computational drug design. Divided into 10 chapters, the book discusses about the role of structural biology in drug discovery, and offers useful application cases of several biophysical and computational methods, including time-resolved fluorometry (TRF) with Förster resonance energy transfer (FRET), X-Ray crystallography, nuclear magnetic resonance spectroscopy, mass spectroscopy, generative machine learning for inverse molecular design, quantum mechanics/molecular mechanics (QM/MM,ONIOM) and quantum molecular dynamics (QMT) methods. Particular attention is given to computational search techniques applied to peptide vaccines using novel mathematical descriptors and structure and ligand-based virtual screening techniques in drug discovery research. Given its scope, the book is a valuable resource for students, researchers and professionals from pharmaceutical industry interested in drug design and discovery.

This comprehensive text offers a solid introduction to the biochemical principles and skills required for any researcher applying computational tools to practical problems in biochemistry. Each chapter includes an introduction to the topic, a review of the biological concepts involved, a discussion of the programming and applications used, key references, and problem sets and answers. Providing detailed coverage of biochemical structures, enzyme reactions, metabolic simulation, genomic and proteomic analyses, and molecular modeling, this is the perfect resource for students and researchers in biochemistry, bioinformatics, bioengineering and computational science.

This work will serve as a definitive overview of the field of computational simulation as applied to analytical chemistry and biology, drawing on recent advances as well as describing essential, established theory for graduates and postgraduate researchers.

Computational Phytochemistry, Second Edition, explores how recent advances in computational techniques and methods have been embraced by phytochemical researchers to enhance many of their operations, refocusing and expanding the possibilities of phytochemical studies. By applying computational aids and mathematical models to extraction, isolation, structure determination, and bioactivity testing, researchers can obtain highly detailed information about phytochemicals and optimize working approaches. This book aims to support and encourage researchers currently working with or looking to incorporate computational methods into their phytochemical work. Topics in this book include computational methods for predicting medicinal properties, optimizing extraction, isolating plant secondary metabolites, and building dereplicated phytochemical libraries. The roles of high-throughput screening, spectral data for structural prediction, plant metabolomics, and biosynthesis are all reviewed before the application of computational aids for assessing bioactivities and virtual screening is discussed. Illustrated with detailed figures and supported by practical examples, this book is an indispensable guide for all those involved with the identification, extraction, and application of active agents from natural products. This new edition captures remarkable advancements in mathematical modeling and computational methods that have been incorporated in phytochemical research, addressing, e.g., extraction, isolation, structure determination, and bioactivity testing of phytochemicals. - Includes step-by-step protocols for various computational and mathematical approaches applied to phytochemical research - Features clearly illustrated chapters contributed by highly reputable researchers - Covers all key areas in phytochemical research, including virtual screening and metabolomics

Advances in computer science and technology and in biology over the last several years have opened up the possibility for computing to help answer fundamental questions in biology and for biology to help with new approaches to computing. Making the most of the research opportunities at the interface of computing and biology requires the active participation of people from both fields. While past attempts have been made in this direction, circumstances today appear to be much more favorable for progress. To help take advantage of these opportunities, this study was requested of the NRC by the National Science Foundation, the Department of Defense, the National Institutes of Health, and the Department of Energy. The report provides the basis for establishing cross-disciplinary collaboration between biology and computing including an analysis of potential impediments and strategies for overcoming them. The report also presents a wealth of examples that should encourage students in the biological sciences to look for ways to enable them to be more effective users of computing in their studies.

An authoritative look at the application of chemical biology in drug discovery and development Based on the award-winning Wiley Encyclopedia of Chemical Biology published in 2008, this book explores the role of chemical biology in drug discovery and development. The first part of the book reviews key principles and techniques used in the design and evaluation of drug candidates. The second part elucidates biological mechanisms of certain diseases, illuminating approaches to investigate and target these diseases. Comprising carefully selected reprints from the Encyclopedia as well as new contributions from leading scholars in the field, this book provides researchers in academia and industry with important information to aid in the development of novel agents to treat disease. Self-contained articles cover a variety of essential topics, including: The design, development, and optimization of drug candidates The pharmacokinetics and properties of drugs Drug transport and delivery Natural products and natural product models as pharmaceuticals Biological mechanisms underlying health and disease Treatment strategies for a range of diseases, from HIV to schizophrenia Chemical Biology is a top-notch guide and reference for anyone working in the areas of drug discovery and development, including researchers in chemical biology and other fields such as biochemistry, medicine, and pharmaceutical sciences.

This book provides state-of-the-art information on how studies in applied theoretical organic chemistry are conducted. It highlights the many approaches and tools available to those interested in using computational chemistry to predict and rationalize structures and reactivity of organic molecules. Chapters not only describe theoretical techniques in detail, but also describe recent applications and offer practical advice.Authored by many of the world leaders in the field of applied theoretical chemistry, this book is perfect for both practitioners of computational chemistry and synthetic and mechanistic organic chemists curious about applying computational techniques to their research.Related Link(s)

A breakthrough guide employing knowledge that unites cheminformatics and bioinformatics as innovation for the future Bridging the gap between cheminformatics and bioinformatics for the first time, Computational Approaches in Cheminformatics and Bioinformatics provides insight on how to blend these two sciences for progressive research benefits. It describes the development and evolution of these fields, how chemical information may be used for biological relations and vice versa, the implications of these new connections, and foreseeable developments in the future. Using algorithms and domains as workflow tools, this revolutionary text drives bioinformaticians to consider chemical structure, and similarly, encourages cheminformaticians to consider large biological systems such as protein targets and networks. Computational Approaches in Cheminformatics and Bioinformatics covers: Data sources available for modelling and prediction purposes Developments of conventional Quantitative Structure-Activity Relationships (QSAR) Computational tools for manipulating chemical and biological data Novel ways of probing the interactions between small molecules and proteins Also including insight from public (NIH), academic, and industrial sources (Novartis, Pfizer), this book offers expert knowledge to aid scientists through industry and academic study. The invaluable applications for drug discovery, cellular and molecular biology, enzymology, and metabolism make Computational Approaches in Cheminformatics and Bioinformatics the essential guidebook for evolving drug discovery research and alleviating the issue of chemical control and manipulation of various systems.