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

Mithun Rudrapal, Chukwuebuka Egbuna

• Publisher: Elsevier
• Year: 2022
• Print ISBN: 9780323906081
• eBook ISBN: 9780323914338
• Topic: Physical Sciences
• Subtopic: Organic Chemistry

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. - 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

Table of contents

• Title of Book
• Cover image
• Title page
• Table of Contents
• Copyright
• Contributors
• 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 computer-aided drug design methods
• Index