Computer Aided Drug Discovery

This detailed volume examines computer-aided drug discovery (CADD), a crucial component of modern drug discovery programs that is widely utilized to identity and optimize bioactive compounds for the development of new drugs. With a focus on the methods that are commonly used in the early stage of drug discovery, chapters explore computer simulation, structure prediction, conformational sampling, binding site mapping, docking and scoring, in silico screening, and fragment-based drug design. In addition to the state-of-the-art theoretical concept, this book also includes step-by-step, readily reproducible computational protocols as well as examples of various CADD strategies. The limitations and potential pitfalls of different computational methods are discussed by experts, and tips and advice for their applications are suggested. Practical and thorough, Computer-Aided Drug Discovery serves as an ideal addition to the Methods in Pharmacology and Toxicology series, guiding researchers toward their lab’s goals with this exciting and versatile technology.

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.

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

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.

Buy E-Book of Computer Aided Drug Design (English Edition) Book For B.Pharm 8th Semester of U.P. State Universities

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.

THE LATEST BREAKTHROUGHS IN COMPUTER-AIDED DRUG DESIGN AND DELIVERY This definitive text provides in-depth information on computer-assisted techniques for discovering, designing, and optimizing new, effective, and safe drugs. Computer-Aided Drug Design and Delivery Systems offers objective and quantitative data on the use and delivery of drugs in humans. Enabling technologies such as bioinformatics, pharmacokinetics, biosensors, robotics, and bioinstruments are thoroughly discussed in this innovative work. Coverage includes: Computer-aided drug design (CADD) Drug delivery systems Bioinformatics of drug molecules and databases Lipase- and esterase-mediated drugs and drug intermediates Pharmacokinetics and pharmacodynamics of drugs Biomarkers, biosensors, and robotics in medicine Biomedical instrumentation

We are extremely happy to introduce our new book, Recent Advances in Computer Aided Drug Designing. While interacting with many researchers in the field of biotechnology and allied sciences, we felt that there was need for a book that could easily bridge the gap between in silico methods applied in structural bioinformatics for drug designing and wet lab workers. Today, when computational skills in biology and biomedical research are in high demand, this book presents updated content for methods and tools applicable in modern computer-aided drug designing. Researchers are pouring knowledge into databases that are publicly available and laboratories across the globe are accessing this information for analysis and further investigation. There is a battery of data scientists involved in development and maintenance of online databases. Alongside them, there is another class of programmers and scientists involved in development of software tools for analysis of this data. Modern tools based on machine learning are available to provide accuracy and efficiency with speedy analysis of biological and biomedical data. In many cases, analysis of readily available biological data helps to decide future directions for laboratory work. Indications obtained from such analytics save time and resources which could be very crucial in general. Publicly available protein three-dimensional structure and drug databank libraries have facilitated the drug discovery process. Millions of drugs can be screened in a few hours by using virtual screening tools. Molecular viewing tools can be used to visualize macromolecules and their interactions with drugs. Findings from such studies are being used to validate results directly in laboratories.Efforts have been made to cover all areas relevant for computer-aided drug designing to allow this book to serve as a standard reference book and meet the requirements of graduate students and researchers working in drug design and structural bioinformatics. Some chapters are dedicated to basic concepts in computer-aided drug discovery while other chapters present applications of the available tools in the field. Contents from exemplary method-based chapters are easy to follow and will help new researchers in applying contemporary tools for their studies. The book will also stimulate programmers and data scientists interested in developing tools for structural bioinformatics applications to develop new and improved versions of software. Chapters presenting the basic concepts of methods involved in drug design will help new learners in the field to meet the challenges of designing novel therapeutics by using computational tools. Cross-disciplinary research is in trend nowadays and such investigations involving experts of their respective fields are highly promising and fruitful. Drug discovery requires experts from health sciences and medical sciences, molecular biologists, bioinformaticians, biotechnologists, biochemists, statisticians, biophysicists and clinicians. For a complete piece of translated product such as a drug, inputs from specialist researchers are needed. Modern rational drug discovery approaches are truly inter-disciplinary fields which require a systems biology approach for successful ventures. This book covers all steps of drug design, from drug target identification to intermediate steps to successful clinical trials, making it truly essential for modern researchers in the drug discovery and structural bioinformatics fields.