Computer-Aided Drug Design

QSAR, Molecular Docking, Virtual Screening, Homology and Pharmacophore Modeling

Aman Thakur, Vineet Mehta, Priyanka Nagu, Kiran Goutam

• Publisher: De Gruyter
• Year: 2024
• Print ISBN:
  9783111434742
• eBook ISBN:
  9783111434872
• Topic: Physical Sciences
• Subtopic: Chemistry
• Index: Chemistry

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.

Table of contents

• Title Page
• Copyright
• Contents
• Chapter 1 Introduction to computer-aided drug design (CADD)
• Chapter 2 Quantitative structure–activity relationship
• Chapter 3 Physicochemical parameters and QSAR
• Chapter 4 Quantitative models in QSAR
• Chapter 5 3D-QSAR in drug designing
• Chapter 6 Statistical approaches used in the QSAR
• Chapter 7 Molecular and quantum mechanics in drug designing
• Chapter 8 Energy minimization techniques in molecular modeling
• Chapter 9 Molecular docking and drug–receptor interactions
• Chapter 10 ADMET analysis in CADD
• Chapter 11 De novo drug designing approaches
• Chapter 12 Homology modeling
• Chapter 13 Pharmacophore mapping in computer-aided drug designing (CADD)
• Chapter 14 Virtual screening approaches in the computer-aided drug designing
• Index