Molecular Docking for Computer-Aided Drug Design
Title | Molecular Docking for Computer-Aided Drug Design PDF eBook |
Author | Mohane S. Coumar |
Publisher | Academic Press |
Pages | 522 |
Release | 2021-02-17 |
Genre | Medical |
ISBN | 0128223138 |
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
Computer-Aided Drug Design
Title | Computer-Aided Drug Design PDF eBook |
Author | Dev Bukhsh Singh |
Publisher | Springer Nature |
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.
Applied Case Studies and Solutions in Molecular Docking-Based Drug Design
Title | Applied Case Studies and Solutions in Molecular Docking-Based Drug Design PDF eBook |
Author | Dastmalchi, Siavoush |
Publisher | IGI Global |
Pages | 386 |
Release | 2016-05-11 |
Genre | Medical |
ISBN | 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.
Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery
Title | Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery PDF eBook |
Author | Dastmalchi, Siavoush |
Publisher | IGI Global |
Pages | 477 |
Release | 2016-05-03 |
Genre | Medical |
ISBN | 1522501169 |
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.
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 |
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.
Chemical Genomics
Title | Chemical Genomics PDF eBook |
Author | Haian Fu |
Publisher | Cambridge University Press |
Pages | 359 |
Release | 2012-02-13 |
Genre | Science |
ISBN | 1107377587 |
Advances in chemistry, biology and genomics coupled with laboratory automation and computational technologies have led to the rapid emergence of the multidisciplinary field of chemical genomics. This edited text, with contributions from experts in the field, discusses the new techniques and applications that help further the study of chemical genomics. The beginning chapters provide an overview of the basic principles of chemical biology and chemical genomics. This is followed by a technical section that describes the sources of small-molecule chemicals; the basics of high-throughput screening technologies; and various bioassays for biochemical-, cellular- and organism-based screens. The final chapters connect the chemical genomics field with personalized medicine and the druggable genome for future discovery of new therapeutics. This book will be valuable to researchers, professionals and graduate students in many fields, including biology, biomedicine and chemistry.
Computer-Aided Drug Design
Title | Computer-Aided Drug Design PDF eBook |
Author | Aman Thakur |
Publisher | Walter de Gruyter GmbH & Co KG |
Pages | 352 |
Release | 2024-08-19 |
Genre | Science |
ISBN | 3111434850 |
Computer-Aided Drug Design (CADD) is a comprehensive guide designed for both beginners and experienced users in CADD. This book covers the fundamental principles and gradually delves into more advanced concepts and techniques, making it an invaluable resource to anyone interested in CADD. It begins by establishing a solid foundation, explaining the core concepts of CADD, the user interface and essential tools. It covers QSAR, molecular docking, homology modeling, virtual screening, pharmacophore modeling, ensuring that the reader can quickly become proficient in CADD. The book provides in-depth insights into 3D modeling, rendering, and parametric design. The style of the book is simple, every topic begins from the very basics and explores advanced levels with clarity. Practical examples, step-by-step tutorials and hands-on exercises, are included for better understanding.