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Author: Javier Luque
Publisher: Royal Society of Chemistry
Published: 2012
Total Pages: 443
ISBN-13: 1849733538
DOWNLOAD EBOOKThis title covers a wide range of topics relevant to the development of drugs. It provides a comprehensive description of the major methodological strategies available for rational drug discovery.
Author: Roderick E Hubbard
Publisher: Royal Society of Chemistry
Published: 2007-10-31
Total Pages: 279
ISBN-13: 1847552544
DOWNLOAD EBOOKStructure-based drug discovery is a collection of methods that exploits the ability to determine and analyse the three dimensional structure of biological molecules. These methods have been adopted and enhanced to improve the speed and quality of discovery of new drug candidates. After an introductory overview of the principles and application of structure-based methods in drug discovery, this book then describes the essential features of the various methods. Chapters on X-ray crystallography, NMR spectroscopy, and computational chemistry and molecular modelling describe how these particular techniques have been enhanced to support rational drug discovery, with discussions on developments such as high throughput structure determination, probing protein-ligand interactions by NMR spectroscopy, virtual screening and fragment-based drug discovery. The concluding chapters complement the overview of methods by presenting case histories to demonstrate the major impact that structure-based methods have had on discovering drug molecules. Written by international experts from industry and academia, this comprehensive introduction to the methods and practice of structure-based drug discovery not only illustrates leading-edge science but also provides the scientific background for the non-expert reader. The book provides a balanced appraisal of what structure-based methods can and cannot contribute to drug discovery. It will appeal to industrial and academic researchers in pharmaceutical sciences, medicinal chemistry and chemical biology, as well as providing an insight into the field for recent graduates in the biomolecular sciences.
Author: Jose Medina-Franco
Publisher: Academic Press
Published: 2016-02-24
Total Pages: 446
ISBN-13: 0128028092
DOWNLOAD EBOOKEpi-Informatics: Discovery and Development of Small Molecule Epigenetic Drugs and Probes features multidisciplinary strategies with strong computational approaches that have led to the successful discovery and/or optimization of compounds that act as modulators of epigenetic targets. This book is intended for all those using or wanting to learn more about computational methodologies in epigenetic drug discovery, including molecular modelers, informaticians, pharmaceutical scientists, and medicinal chemists. With a better understanding of different molecular modeling and cheminformatic approaches, readers can incorporate these techniques into their own drug discovery projects that may involve chemical synthesis and medium- or high-throughput screening. In addition, this book highlights the significance of epigenetic targets to the public health for molecular modelers and chemoinformatians. The goal of this reference is to stimulate ongoing multidisciplinary research and to further improve current computational methodologies and workflows in order to accelerate the discovery and development of epi-drugs and epi-probes. - Focuses on the discovery of epi-drugs as candidates to be used in therapy including combined therapies - Describes new computational methodologies and screening assays utilizing recent and emerging novel structural data - Highlights the discovery, development and optimization of epi-probes, which are molecular probes that elucidate epigenetic mechanisms - Includes important topics such as computational-guided optimization of epi-hits, virtual screening to identify novel compounds for epigenetic targets, development and mining of epigenetic molecular databases, SAR modeling of screening data and much more
Author: Jonathan W. Steed
Publisher: John Wiley & Sons
Published: 2007-04-30
Total Pages: 320
ISBN-13: 9780470858707
DOWNLOAD EBOOKSupramolecular chemistry and nanochemistry are two strongly interrelated cutting edge frontiers in research in the chemical sciences. The results of recent work in the area are now an increasing part of modern degree courses and hugely important to researchers. Core Concepts in Supramolecular Chemistry and Nanochemistry clearly outlines the fundamentals that underlie supramolecular chemistry and nanochemistry and takes an umbrella view of the whole area. This concise textbook traces the fascinating modern practice of the chemistry of the non-covalent bond from its fundamental origins through to it expression in the emergence of nanochemistry. Fusing synthetic materials and supramolecular chemistry with crystal engineering and the emerging principles of nanotechnology, the book is an ideal introduction to current chemical thought for researchers and a superb resource for students entering these exciting areas for the first time. The book builds from first principles rather than adopting a review style and includes key references to guide the reader through influential work. supplementary website featuring powerpoint slides of the figures in the book further references in each chapter builds from first principles rather than adopting a review style includes chapter on nanochemistry clear diagrams to highlight basic principles
Author: Paul Brennan
Publisher: Royal Society of Chemistry
Published: 2020-11-25
Total Pages: 343
ISBN-13: 1788015894
DOWNLOAD EBOOKNumerous genetic methods can be utilised to link a phenotype to a single molecular target but annotated small molecule chemical probes and even entire chemogenomic libraries are increasingly being used as a complementary approach. This book will comprehensively cover the state of the art in chemical probes and best practice for use in target discovery, illustrated throughout with examples. Ideal for students and established biochemists, the book will also cover new technologies for probe discovery, new probe modalities, the new field of probes for RNA targets and the mature field of kinase chemical probes.
Author: Jon Paul Janet
Publisher: American Chemical Society
Published: 2020-05-28
Total Pages: 189
ISBN-13: 0841299005
DOWNLOAD EBOOKRecent advances in machine learning or artificial intelligence for vision and natural language processing that have enabled the development of new technologies such as personal assistants or self-driving cars have brought machine learning and artificial intelligence to the forefront of popular culture. The accumulation of these algorithmic advances along with the increasing availability of large data sets and readily available high performance computing has played an important role in bringing machine learning applications to such a wide range of disciplines. Given the emphasis in the chemical sciences on the relationship between structure and function, whether in biochemistry or in materials chemistry, adoption of machine learning by chemistsderivations where they are important
Author: Simone Brogi
Publisher: Frontiers Media SA
Published: 2020-10-09
Total Pages: 504
ISBN-13: 2889660575
DOWNLOAD EBOOKThis eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact.
Author: Kenneth M. Merz
Publisher: Cambridge University Press
Published: 2010-05-31
Total Pages: 289
ISBN-13: 0521887232
DOWNLOAD EBOOKThis book provides a complete snapshot of various experimental approaches to structure-based and ligand-based drug design and is illustrated with more than 200 images.
Author: Dev Bukhsh Singh
Publisher: Springer Nature
Published: 2020-10-09
Total Pages: 308
ISBN-13: 9811568154
DOWNLOAD EBOOKThis book provides up-to-date information on bioinformatics tools for the discovery and development of new drug molecules. It discusses a range of computational applications, including three-dimensional modeling of protein structures, protein-ligand docking, and molecular dynamics simulation of protein-ligand complexes for identifying desirable drug candidates. It also explores computational approaches for identifying potential drug targets and for pharmacophore modeling. Moreover, it presents structure- and ligand-based drug design tools to optimize known drugs and guide the design of new molecules. The book also describes methods for identifying small-molecule binding pockets in proteins, and summarizes the databases used to explore the essential properties of drugs, drug-like small molecules and their targets. In addition, the book highlights various tools to predict the absorption, distribution, metabolism, excretion (ADME) and toxicity (T) of potential drug candidates. Lastly, it reviews in silico tools that can facilitate vaccine design and discusses their limitations.
Author: Antonello Mai
Publisher: Springer Nature
Published: 2020-03-31
Total Pages: 569
ISBN-13: 3030429822
DOWNLOAD EBOOKThis book presents an authoritative review of the most significant findings about all the epigenetic targets (writers, readers, and erasers) and their implication in physiology and pathology. The book also covers the design, synthesis and biological validation of epigenetic chemical modulators, which can be useful as novel chemotherapeutic agents. Particular attention is given to the chemical mechanisms of action of these molecules and to the drug discovery prose which allows their identification. This book will appeal to students who want to know the extensive progresses made by epigenetics (targets and modulators) in the last years from the beginning, and to specialized scientists who need an instrument to quickly search and check historical and/or updated notices about epigenetics.
