Protein Ligand Interactions And Drug Design

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Protein-Ligand Interactions

Author : Hans-Joachim Böhm
Publisher : John Wiley & Sons
ISBN 13 : 3527605517
Total Pages : 262 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Protein-Ligand Interactions by : Hans-Joachim Böhm

Download or read book Protein-Ligand Interactions written by Hans-Joachim Böhm and published by John Wiley & Sons. This book was released on 2006-03-06 with total page 262 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Protein-Ligand Interactions and Drug Design

Author : Flavio Ballante
Publisher : Humana
ISBN 13 : 9781071612088
Total Pages : 327 pages
Book Rating : 4.6/5 (12 download)

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Book Synopsis Protein-Ligand Interactions and Drug Design by : Flavio Ballante

Download or read book Protein-Ligand Interactions and Drug Design written by Flavio Ballante and published by Humana. This book was released on 2021-03-24 with total page 327 pages. Available in PDF, EPUB and Kindle. Book excerpt: This detailed book collects modern and established computer-based methods aimed at addressing the drug discovery challenge from disparate perspectives by exploiting information on ligand-protein recognition. Beginning with methods that allow for the exploration of specific areas of chemical space and the designing of virtual libraries, the volume continues with sections on methods based on docking, quantitative models, and molecular dynamics simulations, which are employed for ligand discovery or development, as well as methods exploiting an ensemble of protein structures for the identification of potential protein targets. Written for the highly successful Methods in Molecular Biology series, chapters include introductions to their respective topics, lists of the necessary materials, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Authoritative and cutting-edge, Protein-Ligand Interactions and Drug Design provides detailed practical procedures of solid computer-aided drug design methodologies employed to rationalize and optimize protein-ligand interactions, for experienced researchers and novices alike.

Computational and Structural Approaches to Drug Discovery

Author : Robert M. Stroud
Publisher : Royal Society of Chemistry
ISBN 13 : 0854043659
Total Pages : 171 pages
Book Rating : 4.8/5 (54 download)

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Book Synopsis Computational and Structural Approaches to Drug Discovery by : Robert M. Stroud

Download or read book Computational and Structural Approaches to Drug Discovery written by Robert M. Stroud and published by Royal Society of Chemistry. This book was released on 2008 with total page 171 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Protein-Ligand Interactions

Author : Holger Gohlke
Publisher : John Wiley & Sons
ISBN 13 : 3527645969
Total Pages : 28 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Protein-Ligand Interactions by : Holger Gohlke

Download or read book Protein-Ligand Interactions written by Holger Gohlke and published by John Wiley & Sons. This book was released on 2012-06-04 with total page 28 pages. Available in PDF, EPUB and Kindle. Book excerpt: Innovative and forward-looking, this volume focuses on recent achievements in this rapidly progressing field and looks at future potential for development. The first part provides a basic understanding of the factors governing protein-ligand interactions, followed by a comparison of key experimental methods (calorimetry, surface plasmon resonance, NMR) used in generating interaction data. The second half of the book is devoted to insilico methods of modeling and predicting molecular recognition and binding, ranging from first principles-based to approximate ones. Here, as elsewhere in the book, emphasis is placed on novel approaches and recent improvements to established methods. The final part looks at unresolved challenges, and the strategies to address them. With the content relevant for all drug classes and therapeutic fields, this is an inspiring and often-consulted guide to the complexity of protein-ligand interaction modeling and analysis for both novices and experts.

Multifaceted Roles of Crystallography in Modern Drug Discovery

Author : Giovanna Scapin
Publisher : Springer
ISBN 13 : 9401797196
Total Pages : 245 pages
Book Rating : 4.4/5 (17 download)

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Book Synopsis Multifaceted Roles of Crystallography in Modern Drug Discovery by : Giovanna Scapin

Download or read book Multifaceted Roles of Crystallography in Modern Drug Discovery written by Giovanna Scapin and published by Springer. This book was released on 2015-02-27 with total page 245 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present work offers a snapshot of the state-of-the-art of crystallographic, analytical, and computational methods used in modern drug design and development. Topics discussed include: drug design against complex systems (membrane proteins, cell surface receptors, epigenetic targets, and ribosomes); modulation of protein-protein interactions; the impact of small molecule structures in drug discovery and the application of concepts such as molecular geometry, conformation, and flexibility to drug design; methodologies for understanding and characterizing protein states and protein-ligand interactions during the drug design process; and monoclonal antibody therapies. These methods are illustrated through their application to problems of medical and biological significance, such as viral and bacterial infections, diabetes, autoimmune disease, and CNS diseases. As approaches to drug discovery have changed over time, so have the methodologies used to solve the varied, new, and difficult problems encountered in drug discovery. In recent years we have seen great progress in the fields of genetics, biology, chemistry, and medicine, but there are still many unmet medical needs, from bacterial infections to cancer to chronic maladies, that require novel, different, or better therapies. This work will be of interest to researchers and policy makers interested in the latest developments in drug design.

Structure-Based Drug Discovery

Author : Roderick E Hubbard
Publisher : Royal Society of Chemistry
ISBN 13 : 1847552544
Total Pages : 279 pages
Book Rating : 4.8/5 (475 download)

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Book Synopsis Structure-Based Drug Discovery by : Roderick E Hubbard

Download or read book Structure-Based Drug Discovery written by Roderick E Hubbard and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 279 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Characterization and Exploitation of Protein Ligand Interactions for Structure Based Drug Design

Author : Sanjay Nilapwar
Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.:/5 (116 download)

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Book Synopsis Characterization and Exploitation of Protein Ligand Interactions for Structure Based Drug Design by : Sanjay Nilapwar

Download or read book Characterization and Exploitation of Protein Ligand Interactions for Structure Based Drug Design written by Sanjay Nilapwar and published by . This book was released on 2009 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Chemoinformatics Approaches to Structure- and Ligand-Based Drug Design

Author : Adriano D. Andricopulo
Publisher : Frontiers Media SA
ISBN 13 : 2889457443
Total Pages : 415 pages
Book Rating : 4.8/5 (894 download)

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Book Synopsis Chemoinformatics Approaches to Structure- and Ligand-Based Drug Design by : Adriano D. Andricopulo

Download or read book Chemoinformatics Approaches to Structure- and Ligand-Based Drug Design written by Adriano D. Andricopulo and published by Frontiers Media SA. This book was released on 2019-02-05 with total page 415 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Protein-Ligand Interactions

Author : Tina Daviter
Publisher : Humana
ISBN 13 : 9781071611999
Total Pages : 492 pages
Book Rating : 4.6/5 (119 download)

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Book Synopsis Protein-Ligand Interactions by : Tina Daviter

Download or read book Protein-Ligand Interactions written by Tina Daviter and published by Humana. This book was released on 2022-05-05 with total page 492 pages. Available in PDF, EPUB and Kindle. Book excerpt: This third edition provides new and updated chapters detailing a complete introduction to common and emerging procedures for characterizing the interactions of individual proteins with their natural ligands, drugs or other binding partners. Chapters detail natural substrates, potential drug leads, quantitative understanding of the mechanism of interaction, and different techniques. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Authoritative and accessible, Protein Ligand Interactions: Methods and Applications, Third Edition serves as an ideal guide for researchers new to the field of biophysical characterization of protein interactions.

The Use of Structure-based Drug Design to Optimise Protein-ligand Interactions

Author : Sophie Bertrand
Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.:/5 (141 download)

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Book Synopsis The Use of Structure-based Drug Design to Optimise Protein-ligand Interactions by : Sophie Bertrand

Download or read book The Use of Structure-based Drug Design to Optimise Protein-ligand Interactions written by Sophie Bertrand and published by . This book was released on 2015 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Applied Biophysics for Drug Discovery

Author : Donald Huddler
Publisher : John Wiley & Sons
ISBN 13 : 111909948X
Total Pages : 148 pages
Book Rating : 4.1/5 (19 download)

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Book Synopsis Applied Biophysics for Drug Discovery by : Donald Huddler

Download or read book Applied Biophysics for Drug Discovery written by Donald Huddler and published by John Wiley & Sons. This book was released on 2017-10-02 with total page 148 pages. Available in PDF, EPUB and Kindle. Book excerpt: Applied Biophysics for Drug Discovery is a guide to new techniques and approaches to identifying and characterizing small molecules in early drug discovery. Biophysical methods are reasserting their utility in drug discovery and through a combination of the rise of fragment-based drug discovery and an increased focus on more nuanced characterisation of small molecule binding, these methods are playing an increasing role in discovery campaigns. This text emphasizes practical considerations for selecting and deploying core biophysical method, including but not limited to ITC, SPR, and both ligand-detected and protein-detected NMR. Topics covered include: • Design considerations in biophysical-based lead screening • Thermodynamic characterization of protein-compound interactions • Characterizing targets and screening reagents with HDX-MS • Microscale thermophoresis methods (MST) • Screening with Weak Affinity Chromatography • Methods to assess compound residence time • 1D-NMR methods for hit identification • Protein-based NMR methods for SAR development • Industry case studies integrating multiple biophysical methods This text is ideal for academic investigators and industry scientists planning hit characterization campaigns or designing and optimizing screening strategies.

Characterisation of Protein-ligand Interactions and Their Application to Drug Discovery

Author : Adrian Michael Schreyer
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (89 download)

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Book Synopsis Characterisation of Protein-ligand Interactions and Their Application to Drug Discovery by : Adrian Michael Schreyer

Download or read book Characterisation of Protein-ligand Interactions and Their Application to Drug Discovery written by Adrian Michael Schreyer and published by . This book was released on 2011 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Structural Biology in Drug Discovery

Author : Jean-Paul Renaud
Publisher : John Wiley & Sons
ISBN 13 : 1118900502
Total Pages : 1367 pages
Book Rating : 4.1/5 (189 download)

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Book Synopsis Structural Biology in Drug Discovery by : Jean-Paul Renaud

Download or read book Structural Biology in Drug Discovery written by Jean-Paul Renaud and published by John Wiley & Sons. This book was released on 2020-01-09 with total page 1367 pages. Available in PDF, EPUB and Kindle. Book excerpt: With the most comprehensive and up-to-date overview of structure-based drug discovery covering both experimental and computational approaches, Structural Biology in Drug Discovery: Methods, Techniques, and Practices describes principles, methods, applications, and emerging paradigms of structural biology as a tool for more efficient drug development. Coverage includes successful examples, academic and industry insights, novel concepts, and advances in a rapidly evolving field. The combined chapters, by authors writing from the frontlines of structural biology and drug discovery, give readers a valuable reference and resource that: Presents the benefits, limitations, and potentiality of major techniques in the field such as X-ray crystallography, NMR, neutron crystallography, cryo-EM, mass spectrometry and other biophysical techniques, and computational structural biology Includes detailed chapters on druggability, allostery, complementary use of thermodynamic and kinetic information, and powerful approaches such as structural chemogenomics and fragment-based drug design Emphasizes the need for the in-depth biophysical characterization of protein targets as well as of therapeutic proteins, and for a thorough quality assessment of experimental structures Illustrates advances in the field of established therapeutic targets like kinases, serine proteinases, GPCRs, and epigenetic proteins, and of more challenging ones like protein-protein interactions and intrinsically disordered proteins

Small Molecule — Protein Interactions

Author : Herbert Waldmann
Publisher : Springer Science & Business Media
ISBN 13 : 3662053144
Total Pages : 248 pages
Book Rating : 4.6/5 (62 download)

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Book Synopsis Small Molecule — Protein Interactions by : Herbert Waldmann

Download or read book Small Molecule — Protein Interactions written by Herbert Waldmann and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: Based on the international workshop on 'Small Molecule - Protein Interactions' held in Berlin, April 24-26, 2002, researchers from industry and academic laboratories describe novel and efficient ways selecting promising new drug targets and developing small molecule inhibitors against them. The structure of the book corresponds to the different aspects of the drug discovery process. All chapters are written by leading experts in the field, who present and discuss the most recent state-of-the-art tools and techniques for the development of novel drugs. The value of the book lies in surveying and summarizing the approaches taken by different companies and institutions giving the reader a balanced view on the use of the latest techniques on the one hand and experience-based assistance in selecting appropriate tools for their own work on the other hand.

Protein Interactions as Targets in Drug Discovery

Author : Rossen Donev
Publisher : Academic Press
ISBN 13 : 0128168463
Total Pages : 316 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Protein Interactions as Targets in Drug Discovery by : Rossen Donev

Download or read book Protein Interactions as Targets in Drug Discovery written by Rossen Donev and published by Academic Press. This book was released on 2020-05-01 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt: Protein Interactions as Targets in Drug Discovery, Volume 121, is dedicated to the design of therapeutics, both experimental and computational, that target protein interactions. Chapters in this new release include Trends in structure based drug design with protein targets, From fragment- to peptide-protein interaction: addressing the structural basis of binding using Supervised Molecular Dynamics (SuMD), Protein-protein and protein-ligand interactions: identification of potential inhibitors through computational analysis, Aromatic-aromatic interactions in protein-drug and protein-protein interactions, Role of protein-protein interaction in allosteric drug design within the human methyltransferome, and much more. Integrates experimental and computational methods for studying protein interactions and their modulation by potential therapeutics Contains timely chapters written by well-renown authorities in their field Covers information that is well supported by a number of high quality illustrations, figures and tables Targets a very wide audience of specialists, researchers and students

Protein-Ligand Interactions

Author : Mark A. Williams
Publisher : Humana
ISBN 13 : 9781493958733
Total Pages : 0 pages
Book Rating : 4.9/5 (587 download)

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Book Synopsis Protein-Ligand Interactions by : Mark A. Williams

Download or read book Protein-Ligand Interactions written by Mark A. Williams and published by Humana. This book was released on 2016-11-17 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proteins are the cell’s workers, their messengers and overseers. In these roles, proteins specifically bind small molecules, nucleic acid and other protein partners. Cellular systems are closely regulated and biologically significant changes in populations of particular protein complexes correspond to very small variations of their thermodynamics or kinetics of reaction. Interfering with the interactions of proteins is the dominant strategy in the development of new pharmaceuticals. Protein Ligand Interactions: Methods and Applications, Second Edition provides a complete introduction to common and emerging procedures for characterizing the interactions of individual proteins. From the initial discovery of natural substrates or potential drug leads, to the detailed quantitative understanding of the mechanism of interaction, all stages of the research process are covered with a focus on those techniques that are, or are anticipated to become, widely accessible and performable with mainstream commercial instrumentation. Written in the highly successful Methods in Molecular Biology series format, chapters contain introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and notes on troubleshooting and avoiding known pitfalls. Authoritative and accessible, Protein Ligand Interactions: Methods and Applications, Second Edition serves as an ideal guide for researchers new to the field of biophysical characterization of protein interactions – whether they are beginning graduate students or experts in allied areas of molecular cell biology, microbiology, pharmacology, medicinal chemistry or structural biology.

Investigation and Characterisation of Protein-ligand Interactions

Author : Caroline M. Davis
Publisher :
ISBN 13 :
Total Pages : 127 pages
Book Rating : 4.:/5 (927 download)

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Book Synopsis Investigation and Characterisation of Protein-ligand Interactions by : Caroline M. Davis

Download or read book Investigation and Characterisation of Protein-ligand Interactions written by Caroline M. Davis and published by . This book was released on 2015 with total page 127 pages. Available in PDF, EPUB and Kindle. Book excerpt: The interaction of a protein with endogenous ligands is at the heart of developing new chemotherapeutic agents; emulating how a ligand binds within a known target macromolecular active site is essential to drug discovery. In the following work, several aspects of drug design are enlightened, including structural-based drug design, structural determination and binding interface identification, and fragment-based drug discovery (FBDD). Primarily is the proposal of a new anti-viral drug candidate for the Influenza A virus, which is a structural-based drug design project employing a carbon-sulfur atom switch. This allows for a more suitable fit in the molecular space allotted in the binding site provided by the known target, the matrix 2 (AM2) proton channel. Understanding how the adamantanes interact with the binding site was essential in the design of this proposed drug candidate, 2,4,9-trithiaadamante-7-amine. Another aspect of drug design is the structural identification of a target, as seen in the second project; the work investigates epigenetic changes and how they occur via interactions between a known long non-coding RNA (lncRNA), the steroid receptor activator (SRA) RNA and the RNA recognition motif (RRM) 1 of the SMRT/HDAC1 Associated Repressor Protein SHARP with the distant objective of developing a small molecule chemotherapeutic agent. This involves the solution structure determination of SHARP1P82*, with the determination of the binding interface between the domain and the region of SRA RNA stem loop region 7 (STR7). Lastly, an FBDD project is explored using the glutaredoxin protein system as the known target. The ortholog glutaredoxins, human glutaredoxin 1 (hGRX), and bacterial Brucella melitensis (brmGRX) and Pseudomonas aergunisa (paGRX) are essential proteins with anti-oxidative roles. There are several health risks involving these proteins and the misbalance of the redox system, including Brucella ovis (Malta fever), and cystic fibrosis (CF). Fragments optimization with the goal of developing a small molecule selective inhibitor is an essential aspect to FBDD. The scope of the research spans several phases of the process of drug discovery, from structural-based drug design to the structural determination of the binding target site, and lastly, to insights into the rapid growth of drug design via FBDD methods.