Structure Based Ligand Design

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Structure-Based Drug Design

Pandi Veerapandian
Structure Based Drug Design Book PDF

Author : Pandi Veerapandian
Publisher : Routledge
Page : 665 pages
File Size : 47,9 Mb
Release : 2018-03-29
Category : Medical
ISBN : 9781351413060

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Structure-Based Drug Design by Pandi Veerapandian Pdf

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!

Structure-Based Drug Design

P.W. Codding
Structure Based Drug Design Book PDF

Author : P.W. Codding
Publisher : Springer Science & Business Media
Page : 287 pages
File Size : 53,8 Mb
Release : 2013-04-17
Category : Science
ISBN : 9789401590280

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Structure-Based Drug Design by P.W. Codding Pdf

Structure-Based Drug Design brings together scientists working on different aspects of the subject, demonstrating the necessary collaboration and interdisciplinary approach to this complex area. The focus is on X-ray crystallographic and computational approaches. The general aspects of these approaches are introduced in the first six articles. The remaining articles provide examples of the application of X-ray crystallography, molecular modelling, molecular dynamics, QSAR, database analysis, and homology modelling. The papers cover a wealth of interesting problems in the design of new and enhanced pharmaceuticals.

Structure-Based Drug Discovery

Leslie W. Tari
Structure Based Drug Discovery Book PDF

Author : Leslie W. Tari
Publisher : Humana Press
Page : 0 pages
File Size : 48,6 Mb
Release : 2012-01-06
Category : Medical
ISBN : 1617795194

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Structure-Based Drug Discovery by Leslie W. Tari Pdf

The last decade has seen the confluence of several enabling technologies that have allowed protein crystallographic methods to live up to their true potential. Taken together, the numerous recent advances have made it possible to tackle difficult biological targets with a high probability of success: intact bacterial ribosomes have been structurally elucidated, as well as eukaryotic trans-membrane proteins like the potassium channel and GPCRs. It is now possible for medicinal chemists to have access to structural information on their latest small molecule candidates bound to the therapeutic target within days of compound synthesis, allowing structure guided ligand optimization to occur in "real time". Structure-Based Drug Discovery presents an array of methods used to generate crystal structures of biological macromolecules, how to leverage the structural information to design novel ligands anew, and how to iteratively optimize hits and convert them to leads. Written in the successful Methods in Molecular BiologyTM series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible protocols, and notes on troubleshooting and avoiding known pitfalls. Authoritative and easily accessible, Structure-Based Drug Discovery aims to provide scientists interested in adding SBDD to their arsenal of drug discovery methods with well-honed, up-to-date methodologies.

Structure-based Ligand Design

Klaus Gubernator,Hans-Joachim Böhm
Structure based Ligand Design Book PDF

Author : Klaus Gubernator,Hans-Joachim Böhm
Publisher : John Wiley & Sons
Page : 167 pages
File Size : 46,5 Mb
Release : 2008-11-21
Category : Science
ISBN : 9783527612161

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Structure-based Ligand Design by Klaus Gubernator,Hans-Joachim Böhm Pdf

Most drugs bind to a clearly defined macromolecular target that is complementary in terms of structure and chemistry. This observation is the basic paradigm of structure-based ligand design. Although this method first emerged in the 1980s, it has already become a powerful tool for pharmaceutical research. Much has been learned, however, since the first attempts to discover drugs on the basis of available biochemical and structural data. Nowadays, structure-based ligand design is an established method for creating drugs with new structural features, for modifying binding activities and pharmacokinetic properties, and for elucidating binding modes and structure-activity relationships. This volume presents the underlying principles of the approach and highlights real-life applications such as the discovery of HIV-protease inhibitors. It shows that structure-based ligand design has many advantages over other more traditional approaches to designing new drugs, providing it is employed properly and with a thorough knowledge of the pitfalls to avoid. The straightforward presentation and extensive list of references to the original literature as well as numerous color figures illustrating structural relationships make this volume an indispensable tool for every scientist working in the area of drug discovery.

Protein-Ligand Interactions

Hans-Joachim Böhm,Gisbert Schneider
Protein Ligand Interactions Book PDF

Author : Hans-Joachim Böhm,Gisbert Schneider
Publisher : John Wiley & Sons
Page : 262 pages
File Size : 51,8 Mb
Release : 2006-03-06
Category : Science
ISBN : 9783527605514

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Protein-Ligand Interactions by Hans-Joachim Böhm,Gisbert Schneider Pdf

The lock-and-key principle formulated by Emil Fischer as early as the end of the 19th century has still not lost any of its significance for the life sciences. The basic aspects of ligand-protein interaction may be summarized under the term 'molecular recognition' and concern the specificity as well as stability of ligand binding. Molecular recognition is thus a central topic in the development of active substances, since stability and specificity determine whether a substance can be used as a drug. Nowadays, computer-aided prediction and intelligent molecular design make a large contribution to the constant search for, e. g., improved enzyme inhibitors, and new concepts such as that of pharmacophores are being developed. An up-to-date presentation of an eternally young topic, this book is an indispensable information source for chemists, biochemists and pharmacologists dealing with the binding of ligands to proteins.

Drug Design

Kenneth M. Merz,Dagmar Ringe,Charles H. Reynolds
Drug Design Book PDF

Author : Kenneth M. Merz,Dagmar Ringe,Charles H. Reynolds
Publisher : Cambridge University Press
Page : 289 pages
File Size : 43,8 Mb
Release : 2010-05-31
Category : Medical
ISBN : 9780521887236

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Drug Design by Kenneth M. Merz,Dagmar Ringe,Charles H. Reynolds Pdf

This 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.

Structure-based Design of Drugs and Other Bioactive Molecules

Arun K. Ghosh,Sandra Gemma
Structure based Design of Drugs and Other Bioactive Molecules Book PDF

Author : Arun K. Ghosh,Sandra Gemma
Publisher : John Wiley & Sons
Page : 474 pages
File Size : 42,9 Mb
Release : 2014-08-11
Category : Medical
ISBN : 9783527333653

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Structure-based Design of Drugs and Other Bioactive Molecules by Arun K. Ghosh,Sandra Gemma Pdf

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.

A Practical Guide to Rational Drug Design

Sun Hongmao
A Practical Guide to Rational Drug Design Book PDF

Author : Sun Hongmao
Publisher : Woodhead Publishing
Page : 292 pages
File Size : 47,9 Mb
Release : 2015-10-05
Category : Medical
ISBN : 9780081001059

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A Practical Guide to Rational Drug Design by Sun Hongmao Pdf

This book is not going to be an exhaustive survey covering all aspects of rational drug design. Instead, it is going to provide critical know-how through real-world examples. Relevant case studies will be presented and analyzed to illustrate the following: how to optimize a lead compound whether one has high or low levels of structural information; how to derive hits from competitors’ active compounds or from natural ligands of the targets; how to springboard from competitors’ SAR knowledge in lead optimization; how to design a ligand to interfere with protein-protein interactions by correctly examining the PPI interface; how to circumvent IP blockage using data mining; how to construct and fully utilize a knowledge-based molecular descriptor system; how to build a reliable QSAR model by focusing on data quality and proper selection of molecular descriptors and statistical approaches. A Practical Guide to Rational Drug Design focuses on computational drug design, with only basic coverage of biology and chemistry issues, such as assay design, target validation and synthetic routes. Discusses various tactics applicable to daily drug design Readers can download the materials used in the book, including structures, scripts, raw data, protocols, and codes, making this book suitable resource for short courses or workshops Offers a unique viewpoint on drug discovery research due to the author’s cross-discipline education background Explores the author’s rich experiences in both pharmaceutical and academic settings

Drug Design

Kenneth M. Merz,Dagmar Ringe,Charles H. Reynolds
Drug Design Book PDF

Author : Kenneth M. Merz,Dagmar Ringe,Charles H. Reynolds
Publisher : Unknown
Page : 128 pages
File Size : 50,6 Mb
Release : 2010
Category : Electronic
ISBN : OCLC:741249953

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Drug Design by Kenneth M. Merz,Dagmar Ringe,Charles H. Reynolds Pdf

Structure-based (SBDD) and ligand-based (LBDD) drug design are extremely important and active areas of research in both the academic and commercial realms. This book provides a complete snapshot of the field of computer-aided drug design and associated experimental approaches. Topics covered include X-ray crystallography, NMR, fragment-based drug design, free energy methods, docking and scoring, linear-scaling quantum calculations, QSAR, pharmacophore methods, computational ADME-Tox, and drug discovery case studies. A variety of authors from academic and commercial institutions all over the world have contributed to this book, which is illustrated with more than 200 images. This is the only book to cover the subject of structure and ligand-based drug design, and it provides the most up-to-date information on a wide range of topics for the practising computational chemist, medicinal chemist, or structural biologist. Professor Kenneth Merz has been selected as the recipient of the 2010 ACS Award for Computers in Chemical & Pharmaceutical Research that recognizes the advances he has made in the use of quantum mechanics to solve biological and drug discovery problems.

Chemoinformatics Approaches to Structure- and Ligand-Based Drug Design

Adriano D. Andricopulo,Leonardo L. G. Ferreira
Chemoinformatics Approaches to Structure and Ligand Based Drug Design Book PDF

Author : Adriano D. Andricopulo,Leonardo L. G. Ferreira
Publisher : Frontiers Media SA
Page : 415 pages
File Size : 42,7 Mb
Release : 2019-02-05
Category : Electronic
ISBN : 9782889457441

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Chemoinformatics Approaches to Structure- and Ligand-Based Drug Design by Adriano D. Andricopulo,Leonardo L. G. Ferreira Pdf

Chemoinformatics is paramount to current drug discovery. Structure- and ligand-based drug design strategies have been used to uncover hidden patterns in large amounts of data, and to disclose the molecular aspects underlying ligand-receptor interactions. This Research Topic aims to share with a broad audience the most recent trends in the use of chemoinformatics in drug design. To that end, experts in all areas of drug discovery have made their knowledge available through a series of articles that report state-of-the-art approaches. Readers are provided with outstanding contributions focusing on a wide variety of topics which will be of great value to those interested in the many different and exciting facets of drug design.

Computational and Structural Approaches to Drug Discovery

Robert M. Stroud,Janet Finer-Moore
Computational and Structural Approaches to Drug Discovery Book PDF

Author : Robert M. Stroud,Janet Finer-Moore
Publisher : Royal Society of Chemistry
Page : 171 pages
File Size : 54,7 Mb
Release : 2008
Category : Medical
ISBN : 9780854043651

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Computational and Structural Approaches to Drug Discovery by Robert M. Stroud,Janet Finer-Moore Pdf

This insightful book represents the experience and understanding of the global experts in the field and spotlights both the structural and medicinal chemistry aspects of drug design. The need to 'encode' the physiological factors of pharmacology, a key area, is explored.

Biomolecular Simulations in Structure-Based Drug Discovery

Francesco L. Gervasio,Vojtech Spiwok,Raimund Mannhold
Biomolecular Simulations in Structure Based Drug Discovery Book PDF

Author : Francesco L. Gervasio,Vojtech Spiwok,Raimund Mannhold
Publisher : John Wiley & Sons
Page : 368 pages
File Size : 41,5 Mb
Release : 2019-04-29
Category : Medical
ISBN : 9783527342655

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Biomolecular Simulations in Structure-Based Drug Discovery by Francesco L. Gervasio,Vojtech Spiwok,Raimund Mannhold Pdf

A guide to applying the power of modern simulation tools to better drug design Biomolecular Simulations in Structure-based Drug Discovery offers an up-to-date and comprehensive review of modern simulation tools and their applications in real-life drug discovery, for better and quicker results in structure-based drug design. The authors describe common tools used in the biomolecular simulation of drugs and their targets and offer an analysis of the accuracy of the predictions. They also show how to integrate modeling with other experimental data. Filled with numerous case studies from different therapeutic fields, the book helps professionals to quickly adopt these new methods for their current projects. Experts from the pharmaceutical industry and academic institutions present real-life examples for important target classes such as GPCRs, ion channels and amyloids as well as for common challenges in structure-based drug discovery. Biomolecular Simulations in Structure-based Drug Discovery is an important resource that: -Contains a review of the current generation of biomolecular simulation tools that have the robustness and speed that allows them to be used as routine tools by non-specialists -Includes information on the novel methods and strategies for the modeling of drug-target interactions within the framework of real-life drug discovery and development -Offers numerous illustrative case studies from a wide-range of therapeutic fields -Presents an application-oriented reference that is ideal for those working in the various fields Written for medicinal chemists, professionals in the pharmaceutical industry, and pharmaceutical chemists, Biomolecular Simulations in Structure-based Drug Discovery is a comprehensive resource to modern simulation tools that complement and have the potential to complement or replace laboratory assays for better results in drug design.

Structure-Based Drug Discovery

Roderick E Hubbard
Structure Based Drug Discovery Book PDF

Author : Roderick E Hubbard
Publisher : Royal Society of Chemistry
Page : 278 pages
File Size : 48,6 Mb
Release : 2007-10-31
Category : Medical
ISBN : 9781847552549

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Structure-Based Drug Discovery by Roderick E Hubbard Pdf

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

Om Silakari,Pankaj Kumar Singh
Concepts and Experimental Protocols of Modelling and Informatics in Drug Design Book PDF

Author : Om Silakari,Pankaj Kumar Singh
Publisher : Academic Press
Page : 398 pages
File Size : 49,6 Mb
Release : 2020-11-05
Category : Medical
ISBN : 9780128205471

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Concepts and Experimental Protocols of Modelling and Informatics in Drug Design by Om Silakari,Pankaj Kumar Singh Pdf

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

Molecular Modelling and Drug Design

K Anand Solomon
Molecular Modelling and Drug Design Book PDF

Author : K Anand Solomon
Publisher : MJP Publisher
Page : 242 pages
File Size : 41,9 Mb
Release : 2019-06-05
Category : Science
ISBN : 8210379456XXX

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Molecular Modelling and Drug Design by K Anand Solomon Pdf

Molecular modelling is the scientific art of simulating chemicalor biological systems, so that computational methods can beapplied to understand the process concerned. Models usingcomputers are generated using mathematical equations and areevolved based on experimental information that is taken intoconsideration during model building. This book is anintroduction to the field of molecular modelling and drug designin which biological molecules effective in treating diseases arediscovered using in silico methods.