Computer Aided Drug Discovery Methods A Brief Introduction
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Computer Aided Drug Discovery Methods A Brief Introduction
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Author : Manos C. Vlasiou
language : en
Publisher: Bentham Science Publishers
Release Date : 2024-10-11
Computer Aided Drug Discovery Methods A Brief Introduction written by Manos C. Vlasiou and has been published by Bentham Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-10-11 with Medical categories.
Computer-Aided Drug Discovery Methods: A Brief Introduction explores the cutting-edge field at the intersection of computational science and medicinal chemistry. This comprehensive volume navigates from foundational concepts to advanced methodologies, illuminating how computational tools accelerate the discovery of new therapeutics. Beginning with an overview of drug discovery principles, the book explains topics such as pharmacophore modeling, molecular dynamics simulations, and molecular docking. It discusses the application of density functional theory and the role of artificial intelligence in therapeutic development, showcasing successful case studies and innovations in COVID-19 research. Ideal for undergraduate and graduate students, as well as researchers in academia and industry, this book serves as a vital resource in understanding the complex landscape of modern drug discovery. It emphasizes the synergy between computational methods and experimental validation, shaping the future of pharmaceutical sciences toward more effective and targeted therapies.
Computer Aided Drug Discovery Methods
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Author : Manos C. Vlasiou
language : en
Publisher:
Release Date : 2024
Computer Aided Drug Discovery Methods written by Manos C. Vlasiou and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024 with categories.
Computer Aided Drug Design
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Author : Dev Bukhsh Singh
language : en
Publisher: Springer Nature
Release Date : 2020-10-09
Computer Aided Drug Design written by Dev Bukhsh Singh and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-10-09 with Medical categories.
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.
Computer Aided Drug Development
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Author : DR. I. SOMASUNDARAM
language : en
Publisher: NEXUS KNOWLEDGE PUBLICATION
Release Date :
Computer Aided Drug Development written by DR. I. SOMASUNDARAM and has been published by NEXUS KNOWLEDGE PUBLICATION this book supported file pdf, txt, epub, kindle and other format this book has been release on with Medical categories.
The field of drug discovery and development has witnessed a transformative evolution with the advent of computational technologies. Computer Aided Drug Development emerges at the intersection of pharmaceutical sciences and computer science, offering innovative strategies that significantly reduce the time, cost, and resources traditionally associated with developing new therapeutic agents. This book is designed to provide readers—students, researchers, and professionals alike—with a comprehensive understanding of the principles, tools, and applications involved in computer-aided approaches to drug design. It explores the integration of computational techniques such as molecular modeling, virtual screening, quantitative structure-activity relationship (QSAR) modeling, molecular docking, pharmacophore modeling, and bioinformatics in the modern drug discovery pipeline. The goal of this book is to demystify the complex landscape of computational drug development and to present it in a clear, accessible, and practical manner. Each chapter is carefully structured to balance theoretical concepts with real-world applications, drawing upon current trends, validated software tools, and case studies from pharmaceutical research. The importance of computer-aided drug design (CADD) cannot be overstated in today's data-driven pharmaceutical industry. By offering insights into both ligand-based and structure-based approaches, this book serves as a vital resource for those aiming to understand and contribute to the future of drug discovery. It is my hope that Computer Aided Drug Development will inspire readers to explore new ideas, adopt innovative methodologies, and pursue impactful research in the quest for more effective and safer therapeutic solutions.
Computer Aided Vaccine Design
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Author : Joo Chuan Tong
language : en
Publisher: Elsevier
Release Date : 2013-07-31
Computer Aided Vaccine Design written by Joo Chuan Tong and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-07-31 with Medical categories.
Computational pre-screening of antigens is now routinely applied to the discovery of vaccine candidates.Computer-aided vaccine design is a comprehensive introduction to this exciting field of study. The book is intended to be a textbook for researchers and for courses in bioinformatics, as well as a laboratory reference guide. It is written mainly for biologists who want to understand the current methods of computer-aided vaccine design. The contents are designed to help biologists appreciate the underlying concepts and algorithms used, as well as limitations of the methods and strategies for their use. Chapters include: MHC and T cell responses; Immunoglobulins and B cell responses; Scientific publications and databases; Database design; Computational T cell vaccine design; Computational B cell vaccine design; infectious disease informatics; Vaccine safety and quality assessments; and Vaccine adjuvant informatics. - Essential reading for any biologist who wants to understand methods of computer-aided vaccine design - Description of available data sources and publicly available software, with detailed analysis of strengths and weaknesses - Theoretical concepts and practical examples of database design and development for a virtual screening campaign
Molecular Docking For Computer Aided Drug Design
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Author : Mohane S. Coumar
language : en
Publisher: Academic Press
Release Date : 2021-02-17
Molecular Docking For Computer Aided Drug Design written by Mohane S. Coumar and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-02-17 with Medical categories.
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
Computational Drug Discovery And Design
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Author :
language : en
Publisher:
Release Date : 2023
Computational Drug Discovery And Design written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023 with Drugs categories.
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.
Oncology Breakthroughs In Research And Practice
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Author : Management Association, Information Resources
language : en
Publisher: IGI Global
Release Date : 2016-06-29
Oncology Breakthroughs In Research And Practice written by Management Association, Information Resources and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-06-29 with Medical categories.
Advancements in cancer diagnosis and treatment have extended the lives of many patients facing numerous types of cancer over the years. Research on best practices, new drug development, early identification, and treatment continues to advance with the ultimate goal of uncovering a cure for cancer in all its forms. Oncology: Breakthroughs in Research and Practice features international perspectives on cancer identification, treatment, and management methodologies in addition to patient considerations and outlooks for the future. This collection of emerging research provides valuable insight for researchers, graduate-level students, and professionals in the medical field.
In Silico Drug Discovery And Design
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Author : Claudio N. Cavasotto
language : en
Publisher: CRC Press
Release Date : 2015-08-06
In Silico Drug Discovery And Design written by Claudio N. Cavasotto and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-08-06 with Medical categories.
In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications provides a comprehensive, unified, and in-depth overview of the current methodological strategies in computer-aided drug discovery and design. Its main aims are to introduce the theoretical framework and algorithms, discuss the range of validity, strengths and limita
Text Book Of Computer Aided Drug Design
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Author : Valapa Anusha, Lalbihari Barik, Prashant Gupta, Dr Pichika Mallikarjuna Rao, Mak Kit-Kay
language : en
Publisher: Shashwat Publication
Release Date : 2025-05-30
Text Book Of Computer Aided Drug Design written by Valapa Anusha, Lalbihari Barik, Prashant Gupta, Dr Pichika Mallikarjuna Rao, Mak Kit-Kay and has been published by Shashwat Publication this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-05-30 with Fiction categories.
The Text Book of Computer Aided Drug Design is a comprehensive guide covering modern techniques used in computational drug discovery. It begins with an introduction to Computer Aided Drug Design (CADD), highlighting its history, fundamental principles, and wide-ranging applications. The book then delves into Quantitative Structure-Activity Relationships (QSAR), explaining basics, the evolution of QSAR methodologies, and the importance of physicochemical parameters like electronic, lipophilicity, and steric effects. Both experimental and theoretical approaches for parameter determination are detailed. Further, it elaborates on Hansch and Free Wilson analysis, deriving 2D-QSAR equations, and advanced 3D-QSAR approaches along with contour map interpretation. A dedicated section discusses the crucial role of molecular modeling and quantum mechanics in drug design. It contrasts global minimum energy conformations with bioactive conformations and thoroughly explains rigid, flexible, and extra-precision molecular docking techniques. The text also explores enzyme targets such as DHFR, HMG-CoA reductase, HIV protease, and cholinesterases, emphasizing the design of inhibitors. Another highlight is the prediction of ADMET properties essential for successful drug candidates. De novo drug design is explored with focus on receptor/enzyme interactions, cavity predictions, and fragment-based approaches. Techniques like homology modeling and generation of 3D protein structures are covered to support structure-based drug design. The final chapters are dedicated to pharmacophore mapping and virtual screening methods. Readers learn about pharmacophore identification, conformational search techniques, in silico drug design strategies, and both similarity-based and structure-based virtual screening approaches. Rich in theory and practical approaches, this book serves as an essential resource for pharmacy, medicinal chemistry, and computational biology students. It bridges fundamental concepts with advanced drug discovery techniques. It is ideal for both beginners seeking a strong foundation and researchers aiming for advanced applications. Comprehensive examples, models, and updated techniques make it highly relevant to current pharmaceutical research and industry needs.