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In Silico Medicinal Chemistry
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Book Synopsis In Silico Medicinal Chemistry by : Nathan Brown
Download or read book In Silico Medicinal Chemistry written by Nathan Brown and published by Royal Society of Chemistry. This book was released on 2015-10-30 with total page 232 pages. Available in PDF, EPUB and Kindle. Book excerpt: Covering computational tools in drug design using techniques from chemoinformatics, molecular modelling and computational chemistry, this book explores these methodologies and applications of in silico medicinal chemistry. The first part of the book covers molecular representation methods in computing in terms of chemical structure, together with guides on common structure file formats. The second part examines commonly used classes of molecular descriptors. The third part provides a guide to statistical learning methods using chemical structure data, covering topics such as similarity searching, clustering and diversity selection, virtual library design, ligand docking and de novo design. The final part of the book summarises the application of methods to the different stages of drug discovery, from target ID, through hit finding and hit-to-lead, to lead optimisation. This book is a practical introduction to the subject for researchers new to the fields of chemoinformatics, molecular modelling and computational chemistry.
Book Synopsis In Silico Medicinal Chemistry by : Nathan Brown
Download or read book In Silico Medicinal Chemistry written by Nathan Brown and published by Royal Society of Chemistry. This book was released on 2015-11-02 with total page 232 pages. Available in PDF, EPUB and Kindle. Book excerpt: Exploring the methodologies and applications ofcomputational tools in drug design, this book is a practical introduction to chemoinformatics, molecular modelling and computational chemistry for researchers.
Book Synopsis In Silico Drug Design by : Kunal Roy
Download or read book In Silico Drug Design written by Kunal Roy and published by Academic Press. This book was released on 2019-02-12 with total page 886 pages. Available in PDF, EPUB and Kindle. Book excerpt: In Silico Drug Design: Repurposing Techniques and Methodologies explores the application of computational tools that can be utilized for this approach. The book covers theoretical background and methodologies of chem-bioinformatic techniques and network modeling and discusses the various applied strategies to systematically retrieve, integrate and analyze datasets from diverse sources. Other topics include in silico drug design methods, computational workflows for drug repurposing, and network-based in silico screening for drug efficacy. With contributions from experts in the field and the inclusion of practical case studies, this book gives scientists, researchers and R&D professionals in the pharmaceutical industry valuable insights into drug design. Discusses the theoretical background and methodologies of useful techniques of cheminformatics and bioinformatics that can be applied for drug repurposing Offers case studies relating to the in silico modeling of FDA-approved drugs for the discovery of antifungal, anticancer, antiplatelet agents, and for drug therapies against diseases Covers tools and databases that can be utilized to facilitate in silico methods for drug repurposing
Book Synopsis In Silico Methods for Drug Design and Discovery by : Simone Brogi
Download or read book In Silico Methods for Drug Design and Discovery written by Simone Brogi and published by Frontiers Media SA. This book was released on 2020-10-09 with total page 504 pages. Available in PDF, EPUB and Kindle. Book excerpt: This 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.
Book Synopsis In Silico Drug Discovery and Design by : Claudio N. Cavasotto
Download or read book In Silico Drug Discovery and Design written by Claudio N. Cavasotto and published by CRC Press. This book was released on 2015-08-06 with total page 558 pages. Available in PDF, EPUB and Kindle. Book excerpt: In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications provides a comprehensive, unified, and in-depth overview of the current methodological strategies in computer-aided drug discovery and design. Its main aims are to introduce the theoretical framework and algorithms, discuss the range of validity, strengths and limita
Book Synopsis Comprehensive Medicinal Chemistry III by : Samuel Chackalamannil
Download or read book Comprehensive Medicinal Chemistry III written by Samuel Chackalamannil and published by . This book was released on 2017 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis In-Silico Lead Discovery by : Maria A. Miteva
Download or read book In-Silico Lead Discovery written by Maria A. Miteva and published by Bentham Science Publishers. This book was released on 2011 with total page 201 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer-aided drug design and in silico screening have contributed to the discovery of several compounds that have either reached the market or entered clinical trials. In silico Lead Discovery is a compilation of the efforts of several experts on bioinf
Book Synopsis Comprehensive Medicinal Chemistry III by :
Download or read book Comprehensive Medicinal Chemistry III written by and published by Elsevier. This book was released on 2017-07-19 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprehensive Medicinal Chemistry III, Eight Volume Set provides a contemporary and forward-looking critical analysis and summary of recent developments, emerging trends, and recently identified new areas where medicinal chemistry is having an impact. The discipline of medicinal chemistry continues to evolve as it adapts to new opportunities and strives to solve new challenges. These include drug targeting, biomolecular therapeutics, development of chemical biology tools, data collection and analysis, in silico models as predictors for biological properties, identification and validation of new targets, approaches to quantify target engagement, new methods for synthesis of drug candidates such as green chemistry, development of novel scaffolds for drug discovery, and the role of regulatory agencies in drug discovery. Reviews the strategies, technologies, principles, and applications of modern medicinal chemistry Provides a global and current perspective of today's drug discovery process and discusses the major therapeutic classes and targets Includes a unique collection of case studies and personal assays reviewing the discovery and development of key drugs
Book Synopsis Bioisosteres in Medicinal Chemistry by : Nathan Brown
Download or read book Bioisosteres in Medicinal Chemistry written by Nathan Brown and published by John Wiley & Sons. This book was released on 2012-06-18 with total page 249 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written with the practicing medicinal chemist in mind, this is the first modern handbook to systematically address the topic of bioisosterism. As such, it provides a ready reference on the principles and methods of bioisosteric replacement as a key tool in preclinical drug development. The first part provides an overview of bioisosterism, classical bioisosteres and typical molecular interactions that need to be considered, while the second part describes a number of molecular databases as sources of bioisosteric identification and rationalization. The third part covers the four key methodologies for bioisostere identification and replacement: physicochemical properties, topology, shape, and overlays of protein-ligand crystal structures. In the final part, several real-world examples of bioisosterism in drug discovery projects are discussed. With its detailed descriptions of databases, methods and real-life case studies, this is tailor-made for busy industrial researchers with little time for reading, while remaining easily accessible to novice drug developers due to its systematic structure and introductory section.
Book Synopsis Computational Approaches by : Anna Maria Almerico
Download or read book Computational Approaches written by Anna Maria Almerico and published by Mdpi AG. This book was released on 2022-01-03 with total page 414 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a collection of original research articles in the field of computer-aided drug design. It reports the use of current and validated computational approaches applied to drug discovery as well as the development of new computational tools to identify new and more potent drugs.
Book Synopsis Medicinal Chemistry and Drug Design by : Deniz Ekinci
Download or read book Medicinal Chemistry and Drug Design written by Deniz Ekinci and published by BoD – Books on Demand. This book was released on 2012-05-16 with total page 421 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the recent years, medicinal chemistry has become responsible for explaining interactions of chemical molecules processes such that many scientists in the life sciences from agronomy to medicine are engaged in medicinal research. This book contains an overview focusing on the research area of enzyme inhibitors, molecular aspects of drug metabolism, organic synthesis, prodrug synthesis, in silico studies and chemical compounds used in relevant approaches. The book deals with basic issues and some of the recent developments in medicinal chemistry and drug design. Particular emphasis is devoted to both theoretical and experimental aspect of modern drug design. The primary target audience for the book includes students, researchers, biologists, chemists, chemical engineers and professionals who are interested in associated areas. The textbook is written by international scientists with expertise in chemistry, protein biochemistry, enzymology, molecular biology and genetics many of which are active in biochemical and biomedical research. We hope that the textbook will enhance the knowledge of scientists in the complexities of some medicinal approaches; it will stimulate both professionals and students to dedicate part of their future research in understanding relevant mechanisms and applications of medicinal chemistry and drug design.
Book Synopsis Drug Design and Medicinal Chemistry by : Erica Helmer
Download or read book Drug Design and Medicinal Chemistry written by Erica Helmer and published by . This book was released on 2015-03-31 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers the different aspects of drug design and medicinal chemistry. Recently, medicinal chemistry has become accountable for clarifying interactions of chemical molecules procedures, such that many experts in life sciences, from agronomy to medication, are occupied in medicinal study. This book comprises of researches centering on molecular features of drug metabolism, pro-drug production, in silico and chemical compounds used in applicable methods. It even deals with fundamental issues and developments in medicinal chemistry and drug design. Particular significance is given to both conjectural and investigational features of contemporary drug design. This book intends to provide some useful knowledge to students and even experts working on the above stated topic. This book is a compilation of data provided by some of the renowned experts working in this field of science for years.
Book Synopsis Chemical Drug Design by : Girish Kumar Gupta
Download or read book Chemical Drug Design written by Girish Kumar Gupta and published by Walter de Gruyter GmbH & Co KG. This book was released on 2016-10-10 with total page 297 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Drug Design provides a compact overview on recent advances in this rapidly developing field. With contributions on in silico drug design, natural product based compounds, as well as on ligand- and structure-based approaches, the authors present innovative methods and techniques for identifying and synthetically designing novel drugs.
Book Synopsis From Medicinal Chemistry to Food Science by : Pietro Cozzini
Download or read book From Medicinal Chemistry to Food Science written by Pietro Cozzini and published by . This book was released on 2015 with total page 255 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book is to illustrate the big opportunity to transfer computational techniques, well accepted and used in medicinal chemistry to food science; through this, we hope to discover new pollutants, possible dangerous food additives, contaminants from industries, xenoestrogens, etc. The paradigm is: if a molecule can interact with a receptor (i.e. a Nuclear Receptor), it can modify the signaling pathway and should be investigated to discover negative effects on food. The interaction can be predicted using in silico techniques well known by medicinal chemists to discover new lead compounds or to study the behavior of a protein ligand interaction. The book starts with an introduction about the computational methods applied to food safety by authors coming from a big food company, who elucidate the importance of this approach for industries and food agencies. In Chapter Two, the authors give an overview of in vivo tests for food contaminant and toxin evaluation. In Chapter Three, in vitro and in silico models of digestion are compared. In Chapter Four, the authors, belonging both to an in silico lab and a wet lab use a case study of poliphenols to show how to merge in silico prediction and in vitro controls to gain time and money in estrogen receptors. Additionally, poliphenol binding studies use a molecule modeling approach. In Chapter Five, a non-typical docking approach is presented: a reverse docking approach. Chapter Six and Seven introduce the problem of receptor flexibility and how to treat this important characteristic that must be considered in computational simulations. Chapter Eight is a review about QSAR methods well considered in this approach. Chapter Nine show a non-conventional informatics approach to ab initio in silico protein structure prediction. The last chapter is dedicated to the informatics requirements for in silico simulations to help researchers approaching this field.
Book Synopsis Computational Medicinal Chemistry for Drug Discovery by : Patrick Bultinck
Download or read book Computational Medicinal Chemistry for Drug Discovery written by Patrick Bultinck and published by CRC Press. This book was released on 2003-12-17 with total page 829 pages. Available in PDF, EPUB and Kindle. Book excerpt: Observing computational chemistry's proven value to the introduction of new medicines, this reference offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than fifty pre-eminent scientists, Computational Medicinal Chemistry for Drug Discovery surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling responding to market demands in its selection and authoritative treatment of topics. The book examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods.
Book Synopsis Drug Selectivity by : Norbert Handler
Download or read book Drug Selectivity written by Norbert Handler and published by John Wiley & Sons. This book was released on 2018-02-27 with total page 538 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book "Drug Selectivity - An Evolving Concept in Medicinal Chemistry" provides a current overview and comprehensive compilation for medicinal chemists that discusses the effects of aiming for multiple targets on the entire drug development process. The result is a broad survey of current and future strategies for drug selectivity in medicinal chemistry with theoretical but also practical aspects. Different strategies are presented and evaluated, such as various design approaches, merged multiple ligands, discovery technologies and a broad range of successful examples of unselective drugs taken from all major disease areas. With its wide-ranging view of an emerging new paradigm in drug development, this handbook is of prime importance for every medicinal and pharmaceutical chemist.
Book Synopsis The Practice of Medicinal Chemistry by : Camille Georges Wermuth
Download or read book The Practice of Medicinal Chemistry written by Camille Georges Wermuth and published by Elsevier. This book was released on 2015-07-01 with total page 903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Practice of Medicinal Chemistry, Fourth Edition provides a practical and comprehensive overview of the daily issues facing pharmaceutical researchers and chemists. In addition to its thorough treatment of basic medicinal chemistry principles, this updated edition has been revised to provide new and expanded coverage of the latest technologies and approaches in drug discovery. With topics like high content screening, scoring, docking, binding free energy calculations, polypharmacology, QSAR, chemical collections and databases, and much more, this book is the go-to reference for all academic and pharmaceutical researchers who need a complete understanding of medicinal chemistry and its application to drug discovery and development. Includes updated and expanded material on systems biology, chemogenomics, computer-aided drug design, and other important recent advances in the field Incorporates extensive color figures, case studies, and practical examples to help users gain a further understanding of key concepts Provides high-quality content in a comprehensive manner, including contributions from international chapter authors to illustrate the global nature of medicinal chemistry and drug development research An image bank is available for instructors at www.textbooks.elsevier.com
