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

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

1st Edition - June 1, 2022

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

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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


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

  • Table of Contents

    Chapter 1. Introduction to drug design and discovery

    Chapter 2. Fundamental considerations in drug design

    Chapter 3. Ligand-based drug design (LBDD)


    Chapter 4. Quantitative structure-activity relationships (QSARs)

    Chapter 5. Fundamentals of molecular modeling in drug design

    Chapter 6. Pharmacophore modeling in drug design

    Chapter 7. Structure-based drug design (SBDD)

    Chapter 8. Recent advances in CADD


    Chapter 9. Limitations and future challenges of CADD

Product details

  • No. of pages: 322
  • Language: English
  • Copyright: © Elsevier 2022
  • Published: June 1, 2022
  • Imprint: Elsevier
  • Paperback ISBN: 9780323906081

About the Editors

Mithun Rudrapal

Mithun Rudrapal, PhD, FIC, is presently working as Associate Professor and Head at the Department of Pharmaceutical Chemistry, Rasiklal M. Dhariwal Institute of Pharmaceutical Education & Research (Affiliated to Savitribai Phule Pune University), Pune, Maharashtra, 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 book chapters or books. Dr. Rudrapal works in the area of Medicinal Chemistry, CADD, Drug Repurposing, Phytomedicine 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

Associate Professor and HoD at the Department of Pharmaceutical Chemistry, Rasiklal M. Dhariwal Institute of Pharmaceutical Education & Research (Affiliated to Savitribai Phule Pune University, Pune), Pune, Maharashtra, India

Chukwuebuka Egbuna

Chukwuebuka Egbuna is a chartered chemist, a chemical analyst, and an academic researcher. He is a member of the Institute of Chartered Chemists of Nigeria (ICCON), the Nigerian Society of Biochemistry and Molecular Biology (NSBMB), the Society of Quality Assurance (SQA) (USA), and the Royal Society of Chemistry (RSC) (United Kingdom). Egbuna is also an editor of new Elsevier 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. He has collaboratively worked and published quite a number of research articles in the area of phytochemistry, nutrition and toxicology and related areas. He is a reviewer and editorial board member of various journals, including serving as a website administrator for the Tropical Journal of Applied Natural Sciences (TJANS), a journal of the faculty of Natural Sciences, COOU and as an advisory board member under toxicology for the book publisher, Cambridge Scholar Publishing. His primary research interests are in phytochemistry, nutrition and toxicology, food and medicinal chemistry, and analytical biochemistry.

Affiliations and Expertise

Nutritional Biochemistry Unit, Africa Centre of Excellence in Public Health and Toxicological Research (ACE-PUTOR), University of Port-Harcourt, Rivers State; Department of Biochemistry, Chukwuemeka Odumegwu Ojukwu University, Uli, Nigeria

Ratings and Reviews

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  • 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.