Computer Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches
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Computer Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches

1st Edition - May 26, 2022

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  • Editors: Mithun Rudrapal, Chukwuebuka Egbuna
  • Paperback ISBN: 9780323906081
  • eBook ISBN: 9780323914338

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Description

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.

Key Features

  • 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

Readership

Drug discovery scientists, drug developers, medicinal chemists, pharmacologists, toxicologists, phytochemists, biochemists, biologists, R&D personnel, researchers, students, teachers and many others. Industrial scientists; regulators

Table of Contents

  • 1. Introduction to drug design and discovery
    2. Fundamental considerations in drug design
    3. Ligand-based drug design (LBDD)
    4. Quantitative structure-activity relationships (QSARs)
    5. Fundamentals of molecular modeling in drug design
    6. Pharmacophore modeling in drug design
    7. Structure-based drug design (SBDD)
    8. Recent advances in CADD
    9. Limitations and future challenges of CADD

Product details

  • No. of pages: 322
  • Language: English
  • Copyright: © Elsevier 2022
  • Published: May 26, 2022
  • Imprint: Elsevier
  • Paperback ISBN: 9780323906081
  • eBook ISBN: 9780323914338

About the Editors

Mithun Rudrapal

Mithun Rudrapal is an Associate Professor and Head at the Department of Pharmaceutical Chemistry, Rasiklal M. Dhariwal Institute of Pharmaceutical Education and Research, Pune, India. Dr. Rudrapal has been actively engaged in teaching and research in the field of Pharmaceutical and Allied Sciences for more than 12 years. He has over 100 publications in peer-reviewed international journals to his credit and has filed a number of Indian patents. In addition, Dr. Rudrapal is the author or editor over a dozen published or forthcoming books or book chapters. Dr. Rudrapal works in the area of Medicinal Chemistry, CADD, Pharmacology, Drug Repurposing, Phytochemistry, Herbal Drugs and Nanophytotherapeutics. His research interests include discovery and development of drugs for infectious diseases, diabetes and inflammatory disorders from synthetic as well as plant sources.

Affiliations and Expertise

Rasiklal M. Dhariwal Institute of Pharmaceutical Education and Research, India.

Chukwuebuka Egbuna

Chukwuebuka Egbuna is a chartered chemist and academic researcher. He is a member of the Institute of Chartered Chemists of Nigeria (ICCON), the Nigerian Society of Biochemistry and Molecular Biology (NSBMB), and the Royal Society of Chemistry (RSC) (United Kingdom). Egbuna is the founder and editor of the Elsevier book series on Drug Discovery Update. The series includes books, monographs and edited collections from all areas of drug discovery including emerging therapeutic claims for the treatment of diseases. He has been engaged in a number of roles at New Divine Favor Pharmaceutical Industry Limited, Akuzor Nkpor, Anambra State, Nigeria, and Chukwuemeka Odumegwu Ojukwu University (COOU) in Nigeria. Egbuna has published research articles in many international journals of repute and is ranked among the top 500 Nigerian scientists in SciVal/SCOPUS. He has edited over 20 books with Elsevier, Springer, Wiley and Taylor & Francis. His most recent book is his 3 volume book on Coronavirus Drug Discovery published by Elsevier. Egbuna is the founder and the publishing director of IPS Intelligentsia Publishing Services. He is a reviewer and editorial board member of various journals. His primary research interests cut across biochemistry, phytochemistry, pharmacology, nutrition and toxicology, food and medicinal chemistry, and analytical biochemistry.

Affiliations and Expertise

chartered chemist and academic researcher. He is a member of the Institute of Chartered Chemists of Nigeria (ICCON), the Nigerian Society of Biochemistry and Molecular Biology (NSBMB), and the Royal Society of Chemistry (RSC) (United Kingdom).

Ratings and Reviews

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Latest reviews

(Total rating for all reviews)

  • Prashanta D. Fri Jun 10 2022

    Amazing literature

    This book seems to be suitable resource of technical and strategical information's for the beginners to experts researchers working in the field of In-silico Drug Discovery.

  • Gourav R. Wed Jun 08 2022

    Highly recommended for scientific community

    This book will aid students, researchers, medicinal chemists, and members of the scientific community in developing and repurposing drugs employing CADD concepts. Along with the fundamental principles of CADD, it contains vital information along with case-studies wrt structure-based and ligand-based drug design. Moreover, the core theoretical principles, methodologies, and applications of numerous computational tools used in drug design and discovery have been discussed in this book. Hope the readers will surely be delighted with the content presented in this book.

  • Dr. B. Tue Jun 07 2022

    Highly recommended for focused users

    This book seems to be a valuable resource for researchers and academicians. It provides useful and comprehensive information on CADD with recent tools and techniques. I highly recommend this book for the focused audience/ users of the book.

  • James Z. Tue Jun 07 2022

    Perfect for beginners, yet beneficial for experts as well.

    This book contains all of the in-silico techniques that are commonly used in Pharmaceutical Research. It encompasses all the basic principles in different fields of CADD. I recommend this book for beginners to get their research going. And also for the experts as well to update themselves with the ever changing trends.

  • SIDDHARTHA M. Tue Jun 07 2022

    Highly recommend it, it's absolutely fantastic.

    Drug design to Molecular Modeling: This book outlines basic concepts and applications of various CADD techniques used in drug design and discovery. It also addresses various CADD and software-related problems.

  • Manoj M. Mon Mar 21 2022

    Computer Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches

    This book outlines basic theoretical principles, methods, and applications of various computational techniques used in drug design and discovery. It encompasses traditional as well as newer in silico tools and techniques used in molecular modeling, rational drug design. The fundamental aspects of CADD has been illustrated in this book which would be beneficial for students, academicians and researchers.

  • VIVEK Y. Sun Mar 20 2022

    Highly recommended

    This book covers all aspects required to uderstand from basic to advanced CADD details. It covers important information with examples from structure based to ligand based drug design, it would be helpful for the researcher and medicinal chemist to design novel drug.