Computer Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches
- 1st Edition - May 26, 2022
- Imprint: Elsevier
- Editors: Mithun Rudrapal, Chukwuebuka Egbuna
- Language: English
- Paperback ISBN:9 7 8 - 0 - 3 2 3 - 9 0 6 0 8 - 1
- eBook ISBN:9 7 8 - 0 - 3 2 3 - 9 1 4 3 3 - 8
Computer-Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches outlines the basic theoretical principles, methodologies and applications of different… Read more
Purchase options
Institutional subscription on ScienceDirect
Request a sales quoteComputer-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.
- 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
- Cover image
- Title page
- Table of Contents
- Copyright
- Contributors
- Chapter 1: Introduction to drug design and discovery
- Abstract
- 1: Definition and concept of drug design and discovery
- 2: Historical perspectives of drug discovery
- 3: Process, strategies, and stages of drug discovery and development
- 4: Traditional and modern approaches to drug discovery and development
- 5: Rational drug design (RDD) and CADD
- 6: Conclusion
- References
- Chapter 2: Fundamental considerations in drug design
- Abstract
- 1: Fundamentals of rational drug design (RDD)
- 2: Concepts of physicochemical properties
- 3: Fundamentals of computer-aided drug design (CADD)
- 4: Conclusion
- References
- Chapter 3: Ligand-based drug design (LBDD)
- Abstract
- Acknowledgment
- 1: Introduction
- 2: Random and nonrandom screening
- 3: Drug discovery process
- 4: Combinatorial chemistry
- 5: Lead modifications and optimization approaches
- 6: Stereochemistry of drug molecules
- 7: Bioisosterism
- 8: Drug metabolism2,16,17
- 9: Virtual high-throughput screening (vHTS)
- 10: Conclusion
- References
- Chapter 4: Quantitative structure-activity relationships (QSARs)
- Abstract
- 1: QSAR: Fundamentals and historical background
- 2: Hammett equation
- 3: Hansch-Fujita model
- 4: Free and Wilson method
- 5: Protocols for managing a QSAR study
- 6: Conditions for the validity of the model
- 7: 3D-QSAR
- 8: Case study
- 9: Conclusion
- References
- Chapter 5: Fundamentals of molecular modeling in drug design
- Abstract
- 1: Fundamentals of computational chemistry
- 2: Basic concepts of quantum mechanics
- 3: Sketch approach, conversion of 2D structures in 3D form, and generation of 3D coordinates
- 4: Molecular dynamics simulation and its components
- 5: Molecular recognition in drug design
- 6: Thermodynamic consideration of drug designing
- 7: Conclusion and future scope
- References
- Chapter 6: Pharmacophore modeling in drug design
- Abstract
- 1: Introduction
- 2: Computer-aided drug design
- 3: Pharmacophore concept
- 4: Pharmacophore model-based virtual screening (VS)
- 5: Pharmacophore elements and representation
- 6: Generation of pharmacophore models from receptor-ligand complex
- 7: Applications of pharmacophores in ADME-Tox
- 8: Conclusion
- References
- Chapter 7: Structure-based drug design (SBDD)
- Abstract
- 1: Computer-aided drug design
- 2: Structure-based drug design (SBDD)
- 3: Molecular docking
- 4: Molecular dynamics
- 5: Conclusion
- References
- Chapter 8: Recent advances in CADD
- Abstract
- Acknowledgment
- Competing interest
- 1: Introduction
- 2: Role of informatics in drug discovery
- 3: Databases used in drug discovery
- 4: Fragment-based drug design
- 5: Receptor-based de novo design
- 6: Nucleic acid-based drug design (NABDD)
- 7: Advances in drug designing
- 8: In silico approaches in drug repurposing
- 9: Design of biologics and protein drug design
- 10: Conclusion
- References
- Chapter 9: Limitations and future challenges of computer-aided drug design methods
- Abstract
- 1: Introduction
- 2: Limitations of computer-aided drug design methods (CADD)
- 3: Challenges in computer-aided drug design methods
- 4: Future development in CADD
- 5: Conclusion
- References
- Index
- Edition: 1
- Published: May 26, 2022
- Imprint: Elsevier
- No. of pages: 322
- Language: English
- Paperback ISBN: 9780323906081
- eBook ISBN: 9780323914338
MR
Mithun Rudrapal
Mithun Rudrapal, PhD, FIC, FICS, CChem (India), is Associate Professor at the Department of Pharmaceutical Sciences, School of Biotechnology & Pharmaceutical Sciences, Vignan's Foundation for Science, Technology & Research (Deemed to be University), Guntur, India. Dr. Rudrapal has been actively engaged in teaching and research in the field of Pharmaceutical and Allied Sciences for more than 13 years. He has over a hundred publications in peer-reviewed international journals to his credit and has filed a number of Indian and International patents. In addition, Dr. Rudrapal is the author of dozen published or forthcoming books. Dr. Rudrapal works in the areas of Medicinal Chemistry, CADD, Drug Repurposing, Phytochemistry, Herbal Drugs and Dietary Polyphenols.
Affiliations and expertise
Department of Pharmaceutical Sciences School of Biotechnology and Pharmaceutical Sciences, Vignan’s Foundation for Science, Technology & Research, Guntur, IndiaCE
Chukwuebuka Egbuna
Chukwuebuka Egbuna (PhD) 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). Dr. 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 published research articles in many international journals of repute and is ranked among the top 500 Nigerian scientists in SciVal/SCOPUS. He has edited more than 25 books with Elsevier, Springer, Wiley, and Taylor & Francis. His most recent book is the three volume Coronavirus Drug Discovery, published by Elsevier. Dr. Egbuna is the founder and the publishing director of IPS Intelligentsia Publishing Services.
Affiliations and expertise
Africa Centre of Excellence in Public Health and Toxicological Research, University of Port Harcourt, NigeriaRead Computer Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches on ScienceDirect