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Methods And Algorithms For Molecular Docking Based Drug Design And Discovery
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Book Synopsis Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery by : Dastmalchi, Siavoush
Download or read book Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery written by Dastmalchi, Siavoush and published by IGI Global. This book was released on 2016-05-03 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: The role of technology in the medical field has resulted in significant developments within the pharmaceutical industry. Computational approaches have emerged as a crucial method in further advancing drug design and development. Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery presents emerging research on the application of computer-assisted design methods for drugs, emphasizing the benefits and improvements that molecular docking has caused within the pharmaceutical industry. Focusing on validation methods, search algorithms, and scoring functions, this book is a pivotal resource for professionals, researchers, students, and practitioners in the field of theoretical and computational chemistry.
Book Synopsis Molecular Docking for Computer-Aided Drug Design by : Mohane S. Coumar
Download or read book Molecular Docking for Computer-Aided Drug Design written by Mohane S. Coumar and published by Academic Press. This book was released on 2021-02-17 with total page 522 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
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.
Book Synopsis Computational Drug Discovery and Design by : Mohini Gore
Download or read book Computational Drug Discovery and Design written by Mohini Gore and published by Springer Nature. This book was released on 2023-10-09 with total page 357 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Molecular Modelling and Drug Design by : K Anand Solomon
Download or read book Molecular Modelling and Drug Design written by K Anand Solomon and published by MJP Publisher. This book was released on 2019-06-05 with total page 242 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Applied Case Studies and Solutions in Molecular Docking-Based Drug Design by : Dastmalchi, Siavoush
Download or read book Applied Case Studies and Solutions in Molecular Docking-Based Drug Design written by Dastmalchi, Siavoush and published by IGI Global. This book was released on 2016-05-11 with total page 367 pages. Available in PDF, EPUB and Kindle. Book excerpt: As the pharmaceutical industry continues to advance, new techniques in drug design are emerging. In order to deliver optimum care to patients, the development of innovative pharmacological techniques has become a widely studied topic. Applied Case Studies and Solutions in Molecular Docking-Based Drug Design is a pivotal reference source for the latest scholarly research on the progress of pharmaceutical design and computational approaches in the field of molecular docking. Highlighting innovative research perspectives and real-world applications, this book is ideally designed for professionals, researchers, practitioners, and medical chemists actively involved in computational chemistry and pharmaceutical sciences.
Book Synopsis Molecular Docking by : Dimitrios Vlachakis
Download or read book Molecular Docking written by Dimitrios Vlachakis and published by BoD – Books on Demand. This book was released on 2018-07-11 with total page 190 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular docking has always been and will be on the forefront of developments in the eminent field of drug design and medicinal chemistry. At the early days, drug discovery was based on blackboard drawings and expert intuition. However, as times move on, the amount of available information and overall knowledge base that needs to be analyzed cannot be processed manually. This, coupled by the rapid growth in computational infrastructure and processing power, has allowed for the efficient use of molecular docking tools and algorithms to be considered in the greater field of drug discovery. In the postgenomic era, molecular docking has become the key player for the screening of hundreds of thousands of compounds against a repertoire of pharmacological targets.
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 Computational and Structural Approaches to Drug Discovery by : Robert Stroud
Download or read book Computational and Structural Approaches to Drug Discovery written by Robert Stroud and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational methods impact all aspects of modern drug discovery and most notably these methods move rapidly from academic exercises to becoming drugs in clinical trials... 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 factors that determine adsorption, distribution, metabolism, excretion and toxicology are explored, as they remain the critical issues in this area of research. This indispensable resource provides the reader with: * A rich understanding of modern approaches to docking * A comparison and critical evaluation of state-of-the-art methods * Details on harnessing computational methods for both analysis and prediction * An insight into prediction potencies and protocols for unbiased evaluations of docking and scoring algorithms * Critical reviews of current fragment based methods with perceptive applications to kinases Addressing a wide range of uses of protein structures for drug discovery the Editors have created and essential reference for professionals in the pharmaceutical industry and moreover an indispensable core text for all graduate level courses covering molecular interactions and drug discovery.
Book Synopsis Physico-chemical and Computational Approaches to Drug Discovery by : Javier Luque
Download or read book Physico-chemical and Computational Approaches to Drug Discovery written by Javier Luque and published by Royal Society of Chemistry. This book was released on 2012 with total page 443 pages. Available in PDF, EPUB and Kindle. Book excerpt: This title covers a wide range of topics relevant to the development of drugs. It provides a comprehensive description of the major methodological strategies available for rational drug discovery.
Book Synopsis Molecular Modeling in Drug Design by : Rebecca Wade
Download or read book Molecular Modeling in Drug Design written by Rebecca Wade and published by MDPI. This book was released on 2019-03-26 with total page 220 pages. Available in PDF, EPUB and Kindle. Book excerpt: Since the first attempts at structure-based drug design about four decades ago, molecular modelling techniques for drug design have developed enormously, along with the increasing computational power and structural and biological information of active compounds and potential target molecules. Nowadays, molecular modeling can be considered to be an integral component of the modern drug discovery and development toolbox. Nevertheless, there are still many methodological challenges to be overcome in the application of molecular modeling approaches to drug discovery. The eight original research and five review articles collected in this book provide a snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges. The topics covered include virtual screening and pharmacophore modelling, chemoinformatic applications of artificial intelligence and machine learning, molecular dynamics simulation and enhanced sampling to investigate contributions of molecular flexibility to drug–receptor interactions, the modeling of drug–receptor solvation, hydrogen bonding and polarization, and drug design against protein–protein interfaces and membrane protein receptors.
Book Synopsis Bioassays in Experimental and Preclinical Pharmacology by : Karuppusamy Arunachalam
Download or read book Bioassays in Experimental and Preclinical Pharmacology written by Karuppusamy Arunachalam and published by . This book was released on 2021 with total page 271 pages. Available in PDF, EPUB and Kindle. Book excerpt: This detailed book explores protocols for a wide array of preclinical pharmacology and toxicology evaluations to be applied to chemical drugs and their development through in vitro, involving tissues and cell lines, and in vivo models, using animals as experimental systems, utilized to conduct pharmacological research. Written for the Springer Protocols Handbooks series, the methodologies included in this collection have been standardized by the authors through extensive use in the lab so that they are ready to be applied in the labs of readers around the world. Authoritative and practical, Bioassays in Experimental and Preclinical Pharmacology aims to assist undergraduate and postgraduate students, research scholars, scientists, and other academicians performing research in the vital field of drug discovery.
Book Synopsis Fragment-Based Methods in Drug Discovery by : Anthony E. Klon
Download or read book Fragment-Based Methods in Drug Discovery written by Anthony E. Klon and published by . This book was released on 2015 with total page 230 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annotation This volume covers the techniques necessary for a successful fragment-based drug design project, beginning from defining the problem in terms of preparing the protein model, identifying potential binding sites, and the consideration of various candidate fragments for simulation. The second part discusses the technical aspects that various methods have used to simulate fragment binding to a target protein by using Monte Carlo, molecular dynamics, and docking algorithms. After simulations, fragments are assembled into molecules using a variety of approaches, which are explored next. A discussion of design strategies and consideration of drug-like properties is included as part of the design process at this stage. Finally, several examples of successful fragment-based drug design projects are presented. Written for the "Methods in Molecular Biology" series, this work contains the kind of detailed description and implementation advice to encourage success in the lab.Practical and cutting-edge, "Fragment-Based Methodsin Drug Discovery" takes into account the great accomplishments in the field to provide an ideal guide for researchers continuing to investigate this exciting area of pharmacological study."
Book Synopsis Molecular Docking and Molecular Dynamics by : Amalia Stefaniu
Download or read book Molecular Docking and Molecular Dynamics written by Amalia Stefaniu and published by BoD – Books on Demand. This book was released on 2019-12-18 with total page 102 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book clearly explains the principles of in silico tools of molecular docking and molecular dynamics. It provides examples of algorithms and procedures proposed by different software programs for visualizing and identifying potential interactions in complexes of biochemical interest. The book is structured in six chapters, each of which discusses different molecular simulation methodologies and provides concrete examples of complexes interactions. In each chapter authors give an overview of the treated subject, a description of the methodologies used, and a discussion of the results. The authors describe computational ways to achieve a rational design of bioactive compounds with various therapeutic applications, including antitumoral agents, antitubercular drugs, nonsteroidal anti-inflammatory drugs, and radiopharmaceuticals.
Book Synopsis Biomolecular Simulations in Structure-Based Drug Discovery by : Francesco L. Gervasio
Download or read book Biomolecular Simulations in Structure-Based Drug Discovery written by Francesco L. Gervasio and published by John Wiley & Sons. This book was released on 2019-01-04 with total page 420 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Bioinformatics Techniques for Drug Discovery by : Aman Chandra Kaushik
Download or read book Bioinformatics Techniques for Drug Discovery written by Aman Chandra Kaushik and published by Springer. This book was released on 2018-04-25 with total page 57 pages. Available in PDF, EPUB and Kindle. Book excerpt: The application of bioinformatics approaches in drug design involves an interdisciplinary array of sophisticated techniques and software tools to elucidate hidden or complex biological data. This work reviews the latest bioinformatics approaches used for drug discovery. The text covers ligand-based and structure-based approaches for computer-aided drug design, 3D pharmacophore modeling, molecular dynamics simulation, the thermodynamics of ligand−receptor and ligand−enzyme association, thermodynamic characterization and optimization, and techniques for computational genomics and proteomics.
Book Synopsis Combinatorial Library Design and Evaluation by : Arup Ghose
Download or read book Combinatorial Library Design and Evaluation written by Arup Ghose and published by CRC Press. This book was released on 2001-06-26 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text traces developments in rational drug discovery and combinatorial library design with contributions from 50 leading scientists in academia and industry who offer coverage of basic principles, design strategies, methodologies, software tools and algorithms, and applications. It outlines the fundamentals of pharmacophore modelling and 3D Quantitative Structure-Activity Relationships (QSAR), classical QSAR, and target protein structure-based design methods.
