Computer Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Computer Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches write by Mithun Rudrapal. This book was released on 2022-05-26. Computer Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches available in PDF, EPUB and Kindle. 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
Applied Computer-Aided Drug Design: Models and Methods
Applied Computer-Aided Drug Design: Models and Methods - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Applied Computer-Aided Drug Design: Models and Methods write by Igor José dos Santos Nascimento. This book was released on 2023-12-08. Applied Computer-Aided Drug Design: Models and Methods available in PDF, EPUB and Kindle. 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.
Molecular Docking for Computer-Aided Drug Design
Molecular Docking for Computer-Aided Drug Design - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Molecular Docking for Computer-Aided Drug Design write by Mohane S. Coumar. This book was released on 2021-02-17. Molecular Docking for Computer-Aided Drug Design available in PDF, EPUB and Kindle. 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
Drug Design
Drug Design - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Drug Design write by Kenneth M. Merz. This book was released on 2010. Drug Design available in PDF, EPUB and Kindle. Structure-based (SBDD) and ligand-based (LBDD) drug design are extremely important and active areas of research in both the academic and commercial realms. This book provides a complete snapshot of the field of computer-aided drug design and associated experimental approaches. Topics covered include X-ray crystallography, NMR, fragment-based drug design, free energy methods, docking and scoring, linear-scaling quantum calculations, QSAR, pharmacophore methods, computational ADME-Tox, and drug discovery case studies. A variety of authors from academic and commercial institutions all over the world have contributed to this book, which is illustrated with more than 200 images. This is the only book to cover the subject of structure and ligand-based drug design, and it provides the most up-to-date information on a wide range of topics for the practising computational chemist, medicinal chemist, or structural biologist. Professor Kenneth Merz has been selected as the recipient of the 2010 ACS Award for Computers in Chemical & Pharmaceutical Research that recognizes the advances he has made in the use of quantum mechanics to solve biological and drug discovery problems.
Computer-Aided Drug Design
Computer-Aided Drug Design - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Computer-Aided Drug Design write by Dev Bukhsh Singh. This book was released on 2020-10-09. Computer-Aided Drug Design available in PDF, EPUB and Kindle. 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.
