A Practical Guide to Rational Drug Design

✍ Scribed by Sun, Hongmao

• Publisher: Woodhead Publishing
• Year: 2015
• Tongue: English
• Leaves: 279
• Series: Woodhead Publishing series in biomedicine no. 81
• Edition: 1
• Category: Library

✦ Synopsis

This book is not going to be an exhaustive survey covering all aspects of rational drug design. Instead, it is going to provide critical know-how through real-world examples. Relevant case studies will be presented and analyzed to illustrate the following: how to optimize a lead compound whether one has high or low levels of structural information; how to derive hits from competitors’ active compounds or from natural ligands of the targets; how to springboard from competitors’ SAR knowledge in lead optimization; how to design a ligand to interfere with protein-protein interactions by correctly examining the PPI interface; how to circumvent IP blockage using data mining; how to construct and fully utilize a knowledge-based molecular descriptor system; how to build a reliable QSAR model by focusing on data quality and proper selection of molecular descriptors and statistical approaches. A Practical Guide to Rational Drug Design focuses on computational drug design, with only basic coverage of biology and chemistry issues, such as assay design, target validation and synthetic routes.

• Discusses various tactics applicable to daily drug design
• Readers can download the materials used in the book, including structures, scripts, raw data, protocols, and codes, making this book suitable resource for short courses or workshops
• Offers a unique viewpoint on drug discovery research due to the author’s cross-discipline education background
• Explores the author’s rich experiences in both pharmaceutical and academic settings

✦ Table of Contents

Content:
Front Matter,Copyright,Dedication,Introduction to the Book,Foreword,Acknowledgements,About the AuthorEntitled to full textPart One: Structure-Based Ligand DesignChapter 1 - Structures, Limitations, and Pitfalls, Pages 3-14
Chapter 2 - Structure-Based Ligand Design I: With Structures of Protein/Lead Compound Complex Available, Pages 15-60
Chapter 3 - Structure-Based Ligand Design II: With Structure of Protein/Lead Compound Complex Unavailable, Pages 61-108
Chapter 4 - Homology Modeling and Ligand-Based Molecule Design, Pages 109-160
Chapter 5 - Quantitative Structure–Activity Relationships: Promise, Validations, and Pitfalls, Pages 163-192
Chapter 6 - Quantitative Structure–Property Relationships Models for Lipophilicity and Aqueous Solubility, Pages 193-223
Chapter 7 - In Silico ADMET Profiling: Predictive Models for CYP450, P-gp, PAMPA, and hERG, Pages 225-268
Index, Pages 269-275