Structure Based Design Of Drugs And Other Bioactive Molecules
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Structure Based Design Of Drugs And Other Bioactive Molecules
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Author : Arun K. Ghosh
language : en
Publisher: John Wiley & Sons
Release Date : 2014-08-11
Structure Based Design Of Drugs And Other Bioactive Molecules written by Arun K. Ghosh and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-08-11 with Medical categories.
Drug design is a complex, challenging and innovative research area. Structure-based molecular design has transformed the drug discovery approach in modern medicine. Traditionally, focus has been placed on computational, structural or synthetic methods only in isolation. This one-of-akind guide integrates all three skill sets for a complete picture of contemporary structure-based design. This practical approach provides the tools to develop a high-affinity ligand with drug-like properties for a given drug target for which a high-resolution structure exists. The authors use numerous examples of recently developed drugs to present "best practice" methods in structurebased drug design with both newcomers and practicing researchers in mind. By way of a carefully balanced mix of theoretical background and case studies from medicinal chemistry applications, readers will quickly and efficiently master the basic skills of successful drug design. This book is aimed at new and active medicinal chemists, biochemists, pharmacologists, natural product chemists and those working in drug discovery in the pharmaceutical industry. It is highly recommended as a desk reference to guide students in medicinal and chemical sciences as well as to aid researchers engaged in drug design today.
Structure Based Drug Design
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Author : Pandi Veerapandian
language : en
Publisher: Routledge
Release Date : 2018-03-29
Structure Based Drug Design written by Pandi Veerapandian and has been published by Routledge this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-03-29 with Medical categories.
Introducing the most recent advances in crystallography, nuclear magnetic resonance, molecular modeling techniques, and computational combinatorial chemistry, this unique, interdisciplinary reference explains the application of three-dimensional structural information in the design of pharmaceutical drugs. Furnishing authoritative analyses by world-renowned experts, Structure-Based Drug Design discusses protein structure-based design in optimizing HIV protease inhibitors and details the biochemical, genetic, and clinical data on HIV-1 reverse transcriptase presents recent results on the high-resolution three-dimensional structure of the catalytic core domain of HIV-1 integrase as a foundation for divergent combination therapy focuses on structure-based design strategies for uncovering receptor antagonists to treat inflammatory diseases demonstrates a systematic approach to the design of inhibitory compounds in cancer treatment reviews current knowledge on the Interleukin-1 (IL-1) system and progress in the development of IL-1 modulators describes the influence of structure-based methods in designing capsid-binding inhibitors for relief of the common cold and much more!
Drug Design
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Author : BAREHAM J
language : en
Publisher: Academic Press
Release Date : 2014-11-26
Drug Design written by BAREHAM J and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-11-26 with Medical categories.
Drug Design, Volume IX examines various aspects of drug design and covers topics ranging from the consequences of the Hansch paradigm for the pharmaceutical industry to the Masca model of pharmacochemistry. A physicochemical basis for the design of orally active prodrugs is also considered, along with the use of interactive graphics in medicinal chemistry. Comprised of seven chapters, this volume begins with a discussion on efforts to avoid toxicity, not only of drugs, pesticides, and food additives but also of chemicals in general. The reader is then introduced to various aspects of the development of bioactive agents, including the optimization of existing agents by the design of more efficient prodrugs. Other chapters focus on Hansch's paradigm and its application to industrial practice; the application of multivariate statistics to pharmacochemistry; a logico-structural approach to computer-assisted drug design; and spatial arrangements in bioactive molecules. This book will be of interest to pharmacologists, chemists, and those involved in drug design.
Drug Design
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Author : Everhardus Jacobus Ariëns
language : en
Publisher: Academic Press
Release Date : 1971
Drug Design written by Everhardus Jacobus Ariëns and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1971 with Medical categories.
Drug Design, Volume IX examines various aspects of drug design and covers topics ranging from the consequences of the Hansch paradigm for the pharmaceutical industry to the Masca model of pharmacochemistry. A physicochemical basis for the design of orally active prodrugs is also considered, along with the use of interactive graphics in medicinal chemistry. Comprised of seven chapters, this volume begins with a discussion on efforts to avoid toxicity, not only of drugs, pesticides, and food additives but also of chemicals in general. The reader is then introduced to various aspects of the development of bioactive agents, including the optimization of existing agents by the design of more efficient prodrugs. Other chapters focus on Hansch's paradigm and its application to industrial practice; the application of multivariate statistics to pharmacochemistry; a logico-structural approach to computer-assisted drug design; and spatial arrangements in bioactive molecules. This book will be of interest to pharmacologists, chemists, and those involved in drug design.
Small Molecule Drug Discovery
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Author : Andrea Trabocchi
language : en
Publisher: Elsevier
Release Date : 2019-11-23
Small Molecule Drug Discovery written by Andrea Trabocchi and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-11-23 with Science categories.
Small Molecule Drug Discovery: Methods, Molecules and Applications presents the methods used to identify bioactive small molecules, synthetic strategies and techniques to produce novel chemical entities and small molecule libraries, chemoinformatics to characterize and enumerate chemical libraries, and screening methods, including biophysical techniques, virtual screening and phenotypic screening. The second part of the book gives an overview of privileged cyclic small molecules and major classes of natural product-derived small molecules, including carbohydrate-derived compounds, peptides and peptidomimetics, and alkaloid-inspired compounds. The last section comprises an exciting collection of selected case studies on drug discovery enabled by small molecules in the fields of cancer research, CNS diseases and infectious diseases. The discovery of novel molecular entities capable of specific interactions represents a significant challenge in early drug discovery. Small molecules are low molecular weight organic compounds that include natural products and metabolites, as well as drugs and other xenobiotics. When the biological target is well defined and understood, the rational design of small molecule ligands is possible. Alternatively, small molecule libraries are being used for unbiased assays for complex diseases where a target is unknown or multiple factors contribute to a disease pathology. Outlines modern concepts and synthetic strategies underlying the building of small molecules and their chemical libraries useful for drug discovery Provides modern biophysical methods to screening small molecule libraries, including high-throughput screening, small molecule microarrays, phenotypic screening and chemical genetics Presents the most advanced chemoinformatics tools to characterize the structural features of small molecule libraries in terms of chemical diversity and complexity, also including the application of virtual screening approaches Gives an overview of structural features and classification of natural product-derived small molecules, including carbohydrate derivatives, peptides and peptidomimetics, and alkaloid-inspired small molecules
Virtual Screening For Bioactive Molecules Volume 10
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Author : Hans-Joachim Böhm
language : en
Publisher: Wiley-VCH
Release Date : 2000-11-17
Virtual Screening For Bioactive Molecules Volume 10 written by Hans-Joachim Böhm and has been published by Wiley-VCH this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000-11-17 with Medical categories.
Recent progress in high-throughput screening, combinatorial chemistry and molecular biology has radically changed the approach to drug discovery in the pharmaceutical industry. New challenges in synthesis result in new analytical methods. At present, typically 100,000 to one million molecules have to be tested within a short period and, therefore, highly effective screening methods are necessary for today's researchers - preparing and characterizing one compound after another belongs to the past. Intelligent, computer-based search agents are needed and "virtual screening" provides solutions to many problems. Such screening comprises innovative computational techniques designed to turn raw data into valuable chemical information and to assist in extracting the relevant molecular features. This handbook is unique in bringing together the various efforts in the field of virtual screening to provide the necessary methodological framework for more effective research. Leading experts give a thorough introduction to the state of the art along with a critical assessment of both successful applications and drawbacks. The information collated here will be indispensable for experienced scientists, as well as novices, working in medicinal chemistry and related disciplines.
Structure Based Drug Discovery
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Author : Roderick E Hubbard
language : en
Publisher: Royal Society of Chemistry
Release Date : 2007-10-31
Structure Based Drug Discovery written by Roderick E Hubbard and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-10-31 with Medical categories.
Structure-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.
Concepts And Experimental Protocols Of Modelling And Informatics In Drug Design
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Author : Om Silakari
language : en
Publisher: Academic Press
Release Date : 2020-11-05
Concepts And Experimental Protocols Of Modelling And Informatics In Drug Design written by Om Silakari and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-11-05 with Medical categories.
Concepts and Experimental Protocols of Modelling and Informatics in Drug Design discusses each experimental protocol utilized in the field of bioinformatics, focusing especially on computer modeling for drug development. It helps the user in understanding the field of computer-aided molecular modeling (CAMM) by presenting solved exercises and examples. The book discusses topics such as fundamentals of molecular modeling, QSAR model generation, protein databases and how to use them to select and analyze protein structure, and pharmacophore modeling for drug targets. Additionally, it discusses data retrieval system, molecular surfaces, and freeware and online servers. The book is a valuable source for graduate students and researchers on bioinformatics, molecular modeling, biotechnology and several members of biomedical field who need to understand more about computer-aided molecular modeling. Presents exercises with solutions to aid readers in validating their own protocol Brings a thorough interpretation of results of each exercise to help readers compare them to their own study Explains each parameter utilized in the algorithms to help readers understand and manipulate various features of molecules and target protein to design their study
Peptidomimetics In Organic And Medicinal Chemistry
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Author : Antonio Guarna
language : en
Publisher: John Wiley & Sons
Release Date : 2014-03-14
Peptidomimetics In Organic And Medicinal Chemistry written by Antonio Guarna and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-03-14 with Science categories.
A peptidomimetic is a small protein-like chain designed to mimic a peptide with adjusted molecular properties such as enhanced stability or biological activity. It is a very powerful approach for the generation of small-molecule-based drugs as enzyme inhibitors or receptor ligands. Peptidomimetics in Organic and Medicinal Chemistry outlines the concepts and synthetic strategies underlying the building of bioactive compounds of a peptidomimetic nature. Topics covered include the chemistry of unnatural amino acids, peptide- and scaffold-based peptidomimetics, amino acid-side chain isosteres, backbone isosteres, dipeptide isosteres, beta-turn peptidomimetics, proline-mimetics as turn inducers, cyclic scaffolds, amino acid surrogates, and scaffolds for combinatorial chemistry of peptidomimetics. Case studies in the hit-to-lead process, such as the development of integrin ligands and thrombin inhibitors, illustrate the successful application of peptidomimetics in drug discovery.
Designing Bioactive Molecules
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Author : Yvonne Connolly Martin
language : en
Publisher:
Release Date : 1998
Designing Bioactive Molecules written by Yvonne Connolly Martin and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with Biomolecules categories.
Three-dimensional structural information often provides the key to dis covering or designing bioactive molecules and compounds. This volume c overs the principal computational techniques for processing three-dime nsional structures of small molecules and compounds. It describes data base construction and searching, analysis of structure-activity relati onships by pharmacophore mapping and QSAR, prediction of biological po tency of small molecules and compounds by QSAR and by docking to macro molecular targets. The book also includes a chapter on de novo design of ligands to fit a macromolecular target.