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Computer-Aided Drug Design
QSAR, Molecular Docking, Virtual Screening, Homology and Pharmacophore Modeling
-
Aman Thakur
Language:
English
Published/Copyright:
2024
About this book
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.
- Provides solid foundation for understanding the principles of CADD.
- Flow charts, diagrams, practical examples, step-by-step tutorials and hands-on exercises.
- Accessible and easy-to-read.
- Invaluable resource to anyone interested in CADD.
Author / Editor information
Aman Thakur, Govt. of Rajasthan; Vineet Mehta, Priyanka Nagu, GCP, Rohru; Kiran Goutam, Shri Haridatt College of Pharmacy, India.
Topics
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Frontmatter
I -
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Acknowledgments
V -
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Contents
VII -
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Chapter 1 Introduction to computer-aided drug design (CADD)
1 -
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Chapter 2 Quantitative structure–activity relationship
17 -
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Chapter 3 Physicochemical parameters and QSAR
34 -
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Chapter 4 Quantitative models in QSAR
53 -
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Chapter 5 3D-QSAR in drug designing
80 -
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Chapter 6 Statistical approaches used in the QSAR
105 -
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Chapter 7 Molecular and quantum mechanics in drug designing
139 -
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Chapter 8 Energy minimization techniques in molecular modeling
160 -
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Chapter 9 Molecular docking and drug–receptor interactions
182 -
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Chapter 10 ADMET analysis in CADD
221 -
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Chapter 11 De novo drug designing approaches
248 -
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Chapter 12 Homology modeling
269 -
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Chapter 13 Pharmacophore mapping in computer-aided drug designing (CADD)
293 -
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Chapter 14 Virtual screening approaches in the computer-aided drug designing
316 -
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Index
337
Publishing information
Pages and Images/Illustrations in book
eBook published on:
August 19, 2024
eBook ISBN:
9783111434858
Paperback published on:
August 19, 2024
Paperback ISBN:
9783111434742
Pages and Images/Illustrations in book
Front matter:
12
Main content:
339
Illustrations:
13
Coloured Illustrations:
98
Tables:
58
Keywords for this book
Medicinal Chemistry; Bioinformatics; Drug Discovery; Artificial Intelligence.
Audience(s) for this book
Students in chemistry, pharmacy, bioinformatics and researchers in the pharmaceutical industry.
Safety & product resources
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Manufacturer information:
Walter de Gruyter GmbH
Genthiner Straße 13
10785 Berlin
productsafety@degruyterbrill.com
