Quick Guideline for Computational Drug Design (Revised Edition)
Title | Quick Guideline for Computational Drug Design (Revised Edition) PDF eBook |
Author | Sheikh Arslan Sehgal |
Publisher | Bentham Science Publishers |
Total Pages | 126 |
Release | 2021-09-16 |
Genre | Science |
ISBN | 9814998702 |
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.
Computational Drug Design
Title | Computational Drug Design PDF eBook |
Author | D. C. Young |
Publisher | John Wiley & Sons |
Total Pages | 344 |
Release | 2009-01-28 |
Genre | Science |
ISBN | 9780470451847 |
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.
Computational Drug Discovery and Design
Title | Computational Drug Discovery and Design PDF eBook |
Author | Mohini Gore |
Publisher | Springer Nature |
Total Pages | 357 |
Release | 2023-10-09 |
Genre | Medical |
ISBN | 1071634410 |
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.
Applied Computer-Aided Drug Design: Models and Methods
Title | Applied Computer-Aided Drug Design: Models and Methods PDF eBook |
Author | Igor José dos Santos Nascimento |
Publisher | Bentham Science Publishers |
Total Pages | 366 |
Release | 2023-12-08 |
Genre | Science |
ISBN | 9815179942 |
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.
Computer-Aided Drug Design
Title | Computer-Aided Drug Design PDF eBook |
Author | Dev Bukhsh Singh |
Publisher | Springer Nature |
Total Pages | 308 |
Release | 2020-10-09 |
Genre | Medical |
ISBN | 9811568154 |
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.
Computational Drug Design for Beginners: Tools & Protocols
Title | Computational Drug Design for Beginners: Tools & Protocols PDF eBook |
Author | Kaushik Sarkar |
Publisher | Eliva Press |
Total Pages | 242 |
Release | 2021-05-10 |
Genre | Science |
ISBN | 9781636481890 |
This book is designed as text for the students of pursuing careers in the fields of molecular biology, pharmacy and bioinformatics. As a student friendly text, it embodies several scholastic features such as detailed example, numerous tables, figures, flow chart. The detail tools, methods and wide applications are included in the text. An excellent references have been involved in all phases of drug research and drug development. This book should prove an invaluable asset to the students who are beginners in the research field of computer-aided drug design. The first chapter includes quorum sensing in bacterial virulence and possibilities for its control and also discuss some of the recent techniques to encounter bacterial virulence based on quorum sensing inhibition mechanism. The second chapter comprises the details of the different paths of quorum quenching in both gram-positive and gram-negative bacteria. The third chapter focuses on the inhibition of QS mechanisms and the application of QSI in various burning fields. Fourth chapter contains in silico study of a natural based quorum sensing inhibitor and its derivatives in different solvent media. Fifth chapter relates with the identify and screen the best phytochemicals as potent inhibitors against Aurora Kinase. Sixth chapter encompasses the selection of drug efficacy of Oroidin derivatives as Hsp90 inhibitors by computer aided drug design method. The seventh chapter covers the hamamelitannin and rosmarinic acid as a probable inhibitors of pandemic COVID-19 receptor as compared to antimalarial drugs hydroxychloroquine, anti-viral drug remdesivir, and also baricitinib. Last chapter confines the discussion of some chemical drugs and plant based compounds as potent inhibitors against COVID-19.
Computational Approaches
Title | Computational Approaches PDF eBook |
Author | Anna Maria Almerico |
Publisher | Mdpi AG |
Total Pages | 414 |
Release | 2022-01-03 |
Genre | Science |
ISBN | 9783036527796 |
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.