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Applied Case Studies and Solutions in Molecular Docking-Based Drug Design

Author: Dastmalchi, Siavoush

Publisher: IGI Global

Published: 2016-05-11

Total Pages: 367

ISBN-13: 1522503633

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.

Molecular Docking for Computer-Aided Drug Design

Author: Mohane S. Coumar

Publisher: Academic Press

Published: 2021-02-17

Total Pages: 522

ISBN-13: 0128223138

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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

In Silico Drug Design

Author: Kunal Roy

Publisher: Academic Press

Published: 2019-02-12

Total Pages: 886

ISBN-13: 0128163771

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In Silico Drug Design: Repurposing Techniques and Methodologies explores the application of computational tools that can be utilized for this approach. The book covers theoretical background and methodologies of chem-bioinformatic techniques and network modeling and discusses the various applied strategies to systematically retrieve, integrate and analyze datasets from diverse sources. Other topics include in silico drug design methods, computational workflows for drug repurposing, and network-based in silico screening for drug efficacy. With contributions from experts in the field and the inclusion of practical case studies, this book gives scientists, researchers and R&D professionals in the pharmaceutical industry valuable insights into drug design. Discusses the theoretical background and methodologies of useful techniques of cheminformatics and bioinformatics that can be applied for drug repurposing Offers case studies relating to the in silico modeling of FDA-approved drugs for the discovery of antifungal, anticancer, antiplatelet agents, and for drug therapies against diseases Covers tools and databases that can be utilized to facilitate in silico methods for drug repurposing

Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery

Author: Dastmalchi, Siavoush

Publisher: IGI Global

Published: 2016-05-03

Total Pages: 456

ISBN-13: 1522501169

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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.

Computer Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches

Author: Mithun Rudrapal

Publisher: Elsevier

Published: 2022-05-26

Total Pages: 324

ISBN-13: 0323914330

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Computer-Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches outlines the basic theoretical principles, methodologies and applications of different fundamental and advanced CADD approaches and techniques. Including information on current protocols as well as recent developments in the computational methods, tools and techniques used for rational drug design, the book explains the fundamental aspects of CADD, combining this with a practical understanding of the various in silico approaches used in modern drug discovery processes to assess the field in a comprehensive and systematic manner. Providing up-to-date, information and guidance for scientists, researchers, students and teachers, the book helps readers address specific academic and research related problems using illustrative explanations, examples and case studies, which are systematically reviewed. Highlights in silico approaches to drug design and discovery using computational tools and techniques Details ligand-based and structure-based drug design in a comprehensive and systematic approach Summarizes recent developments in computational drug design strategy as novel approaches of rational drug designing

Molecular Modelling and Drug Design

Author: K Anand Solomon

Publisher: MJP Publisher

Published: 2019-06-05

Total Pages: 242

ISBN-13:

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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.

Structure-Based Drug Design

Author: Pandi Veerapandian

Publisher: Routledge

Published: 2018-03-29

Total Pages: 665

ISBN-13: 1351413066

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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!

Chemoinformatics Approaches to Structure- and Ligand-Based Drug Design

Author: Adriano D. Andricopulo

Publisher: Frontiers Media SA

Published: 2019-02-05

Total Pages: 415

ISBN-13: 2889457443

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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.

Applied Computer-Aided Drug Design: Models and Methods

Author: Igor José dos Santos Nascimento

Publisher: Bentham Science Publishers

Published: 2023-12-08

Total Pages: 366

ISBN-13: 9815179942

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Designing and developing new drugs is an expensive and time-consuming process, and there is a need to discover new tools or approaches that can optimize this process. Applied Computer-Aided Drug Design: Models and Methods compiles information about the main advances in computational tools for discovering new drugs in a simple and accessible language for academic students to early career researchers. The book aims to help readers understand how to discover molecules with therapeutic potential by bringing essential information about the subject into one volume. Key Features · Presents the concepts and evolution of classical techniques, up to the use of modern methods based on computational chemistry in accessible format. · Gives a primer on structure- and ligand-based drug design and their predictive capacity to discover new drugs. · Explains theoretical fundamentals and applications of computer-aided drug design. · Focuses on a range of applications of the computations tools, such as molecular docking; molecular dynamics simulations; homology modeling, pharmacophore modeling, quantitative structure-activity relationships (QSAR), density functional theory (DFT), fragment-based drug design (FBDD), and free energy perturbation (FEP). · Includes scientific reference for advanced readers Readership Students, teachers and early career researchers.

Drug Discovery and Development

Author: Vishwanath Gaitonde

Publisher: BoD – Books on Demand

Published: 2020-03-11

Total Pages: 166

ISBN-13: 1789239753

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The process of drug discovery and development is a complex multistage logistics project spanned over 10-15 years with an average budget exceeding 1 billion USD. Starting with target identification and synthesizing anywhere between 10k to 15k synthetic compounds to potentially obtain the final drug that reaches the market involves a complicated maze with multiple inter- and intra-operative fields. Topics described in this book emphasize the progresses in computational applications, pharmacokinetics advances, and molecular modeling developments. In addition the book also contains special topics describing target deorphaning in Mycobacterium tuberculosis, therapy treatment of some rare diseases, and developments in the pediatric drug discovery process.