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Author: D. C. Young
Publisher: John Wiley & Sons
ISBN: 9780470451847
Category : Science
Languages : en
Pages : 344
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Book Description
Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.
Author: D. C. Young
Publisher: John Wiley & Sons
ISBN: 9780470451847
Category : Science
Languages : en
Pages : 344
Get Book Here
Book Description
Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.
Author: Mohini Gore
Publisher: Springer Nature
ISBN: 1071634410
Category : Medical
Languages : en
Pages : 357
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Book Description
This second edition provides new and updated methods and techniques for identification of drug target, binding sites prediction, high- throughput virtual screening, lead discovery and optimization, conformational sampling, prediction of pharmacokinetic properties using computer-based methodologies. Chapters also focus on the application of the latest artificial intelligence technologies for computer aided drug discovery. Written in the format of the highly successful Methods in Molecular Biology series, each chapter includes an introduction to the topic, lists necessary methods, includes tips on troubleshooting and known pitfalls, and step-by-step, readily reproducible protocols. Authoritative and cutting-edge, Computational Drug Discovery and Design, Second Edition aims to effectively utilize computational methodologies in discovery and design of novel drugs.
Author: Dev Bukhsh Singh
Publisher: Springer Nature
ISBN: 9811568154
Category : Medical
Languages : en
Pages : 308
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Book Description
This 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: Riccardo Baron
Publisher: Humana Press
ISBN: 9781617794643
Category : Medical
Languages : en
Pages : 0
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Book Description
Due to the rapid and steady growth of available low-cost computer power, the use of computers for discovering and designing new drugs is becoming a central topic in modern molecular biology and medicinal chemistry. In Computational Drug Discovery and Design: Methods and Protocols expert researchers in the field provide key techniques to investigate biomedical applications for drug developments based on computational chemistry. These include methods and techniques from binding sites prediction to the accurate inclusion of solvent and entropic effects, from high-throughput screening of large compound databases to the expanding area of protein-protein inhibition, toward quantitative free-energy approaches in ensemble-based drug design using distributed computing. Written in the highly successful Methods in Molecular BiologyTM series format, chapters include introductions to their respective topics, reference to software and open source analysis tools, step-by-step, readily reproducible computational protocols, and key tips on troubleshooting and avoiding known pitfalls. Thorough and intuitive, Computational Drug Discovery and Design: Methods and Protocols aids scientists in the continuing study of state-of-the-art concepts and computer-based methodologies.
Author: Sheikh Arslan Sehgal
Publisher: Bentham Science Publishers
ISBN: 9814998702
Category : Science
Languages : en
Pages : 126
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Book Description
Bioinformatics allows researchers to answer biological questions with advanced computational methods which involves the application of statistics and mathematical modeling. Structural bioinformatics enables the prediction and analysis of 3D structures of macromolecules while Computer Aided Drug Designing (CADD) assists scientists to design effective active molecules against diseases. However, the concepts in structural bioinformatics and CADD can be complex to understand for students and educated laymen. This quick guideline is intended as a basic manual for beginner students and instructors involved in bioinformatics and computational chemistry courses. Readers will learn the basics of structural bioinformatics, primary and secondary analysis and prediction, structural visualization, structural analysis and molecular docking. The book provides the reader an easy to read summary of the tools and techniques in structural bioinformatics as well as their limitations. In this revised edition, the authors have updated information in a number of chapters with a specific focus on the section on protein structure visualization and evaluation. Additional information on protein-ligand interaction studies has also been provided in this new edition. Therefore, the book is a useful handbook for aspiring scholars who wish to learn the basic concepts in computational analysis of biomolecules.
Author: Anil Kumar Saxena
Publisher: Springer Nature
ISBN: 3030852814
Category : Science
Languages : en
Pages : 405
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Book Description
This book reviews recent physicochemical and biophysical techniques applied in drug discovery research, and it outlines the latest advances in computational drug design. Divided into 10 chapters, the book discusses about the role of structural biology in drug discovery, and offers useful application cases of several biophysical and computational methods, including time-resolved fluorometry (TRF) with Förster resonance energy transfer (FRET), X-Ray crystallography, nuclear magnetic resonance spectroscopy, mass spectroscopy, generative machine learning for inverse molecular design, quantum mechanics/molecular mechanics (QM/MM,ONIOM) and quantum molecular dynamics (QMT) methods. Particular attention is given to computational search techniques applied to peptide vaccines using novel mathematical descriptors and structure and ligand-based virtual screening techniques in drug discovery research. Given its scope, the book is a valuable resource for students, researchers and professionals from pharmaceutical industry interested in drug design and discovery.
Author: Mohane S. Coumar
Publisher: Academic Press
ISBN: 0128223138
Category : Medical
Languages : en
Pages : 522
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Book Description
Molecular Docking for Computer-Aided Drug Design: Fundamentals, Techniques, Resources and Applications offers in-depth coverage on the use of molecular docking for drug design. The book is divided into three main sections that cover basic techniques, tools, web servers and applications. It is an essential reference for students and researchers involved in drug design and discovery. - Covers the latest information and state-of-the-art trends in structure-based drug design methodologies - Includes case studies that complement learning - Consolidates fundamental concepts and current practice of molecular docking into one convenient resource
Author: Patrick Bultinck
Publisher: CRC Press
ISBN: 9780203913390
Category : Science
Languages : en
Pages : 844
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Book Description
Observing computational chemistry's proven value to the introduction of new medicines, Computational Medicinal Chemistry for Drug Discovery offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than 50 preeminent scientists, this book surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling. It also examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods.
Author: Robert M. Stroud
Publisher: Royal Society of Chemistry
ISBN: 0854043659
Category : Medical
Languages : en
Pages : 171
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Book Description
1.-Facing the Wall in Computationally Based Approaches to Drug Discovery / Janet S. Finer-Moore and Jeff Blaney and Robert M. Stroud. 2.-The Changing Landscape in Drug Discovery / Hugo Kubinyi. 3.-Purine Nucleoside Phosphorylase / Yang Zhang and Steven E. Ealick. 4.-Application and Limitations of X-Ray Crystallographic Data in Structure-Guided Ligand and Drug Design / Andrew M. Davis and Simon J. Teague and Gerard J. Kleywegt. 5.-Dealing with Bound Waters in a Site: Do they Leave or Stay? / Donald Hamelberg and J. Andrew McCammon. 6.-Knowledge-Based Methods in Structure-Based Design / Marcel L. Verdonk and Wijnand T. M. Mooij. 7.-Combating Drug Resistance - Identifying Resilient Molecular Targets and Robust Drugs / Celia A. Schiffer. 8.-Docking Algorithms and Scoring Functions; State-of-the-Art and Current Limitations / Gregory L. Warren and Catherine E. Peishoff and Martha S. Head. 9.-Application of Docking Methods to Structure-Based Drug Design / Demetri T. Moustakas. 10.-Strength in Flexibility: Modeling Side-Chain Conformational Change in Docking and Screening / Leslie A. Kuhn. 11.-Avoiding the Rigid Receptor: Side-Chain Rotamers / Amy C. Anderson. 12.-Computational Prediction of Aqueous Solubility, Oral Bioavailability, P450 Activity and hERG Channel Blockade / David E. Clark. 13.-Shadows on Screens / Brian K. Shoichet and Brian Y. Feng and Kristin E. D. Coan. 14.-Iterative Docking Strategies for Virtual Ligand Screening / Albert E. Beuscher IV and Arthur J. Olson. 15.-Challenges and Progresses in Calculations of Binding Free Energies - What Does it Take to Quantify Electrostatic Contributions to Protein-Ligand Interactions? / Mitsunori Kato and Sonja Braun-Sand and Arieh Warshel. 16.-Discovery and Extrapolation of Fragment Structures towards Drug Design / Alessio Ciulli and Tom L. Blundell and Chris Abell. 17.-A Link Means a Lot: Disulfide Tethering in Structure-Based Drug Design / Jeanne A. Hardy. 18.-The Impact of Protein Kinase Structures on Drug Discovery / Chao Zhang and Sung-Hou Kim.
Author: Anna Maria Almerico
Publisher: Mdpi AG
ISBN: 9783036527796
Category : Science
Languages : en
Pages : 414
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Book Description
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.
