Computational Methods for Rational Drug Design

Mithun Rudrapal

• Publisher: Wiley
• Year: 2024
• Print ISBN: 9781394249169
• eBook ISBN: 9781394249183
• Edition: 1
• Topic: Biological Sciences
• Subtopic: Biochemistry
• Index: Biological Sciences

Comprehensive resource covering computational tools and techniques for the development of cost-effective drugs to combat diseases, with specific disease examples

Computational Methods for Rational Drug Design covers the tools and techniques of drug design with applications to the discovery of small molecule-based therapeutics, detailing methodologies and practical applications and addressing the challenges of techniques like AI/ML and drug design for unknown receptor structures. Divided into 23 chapters, the contributors address various cutting-edge areas of therapeutic importance such as neurodegenerative disorders, cancer, multi-drug resistant bacterial infections, inflammatory diseases, and viral infections.

Edited by a highly qualified academic with significant research contributions to the field, Computational Methods for Rational Drug Design explores topics including:

• Computer-assisted methods and tools for structure- and ligand-based drug design, virtual screening and lead discovery, and ADMET and physicochemical assessments
• In silico and pharmacophore modeling, fragment-based design, de novo drug design and scaffold hopping, network-based methods and drug discovery
• Rational design of natural products, peptides, enzyme inhibitors, drugs for neurodegenerative disorders, anti-inflammatory therapeutics, antibacterials for multi-drug resistant infections, and antiviral and anticancer therapeutics
• Protac and protide strategies in drug design, intrinsically disordered proteins (IDPs) in drug discovery and lung cancer treatment through ALK receptor-targeted drug metabolism and pharmacokinetics

Helping readers seamlessly navigate the challenges of drug design, Computational Methods for Rational Drug Design is an essential reference for pharmaceutical and medicinal chemists, biochemists, pharmacologists, and phytochemists, along with molecular modeling and computational drug discovery professionals.

Table of contents

• Cover
• Title Page
• Copyright Page
• Contents
• List of Contributors
• Preface
• Chapter 1 Molecular Modeling and Drug Design
• Chapter 2 Bioactive Small Molecules and Drug Discovery
• Chapter 3 Novel Drug Targets for Small Molecule-based Drug Discovery
• Chapter 4 Computer-assisted Methods and Tools for Structure- and Ligand-based Drug Design
• Chapter 5 Virtual Screening and Lead Discovery
• Chapter 6 ADMET and Physicochemical Assessments in Drug Design
• Chapter 7 In Silico Modeling and Drug Design
• Chapter 8 Pharmacophore Modeling in Drug Design
• Chapter 9 Scaffold Hopping and De Novo Drug Design
• Chapter 10 Fragment-based Drug Design and Drug Discovery
• Chapter 11 AI/ML Approaches in Drug Design
• Chapter 12 Network-based Methods in Drug Discovery
• Chapter 13 Rational Design of Natural Products for Drug Discovery
• Chapter 14 Design of Enzyme Inhibitors in Drug Discovery
• Chapter 15 Rational Design of Peptides and Protein Molecules in Drug Discovery
• Chapter 16 Rational Design of Drugs for Neurodegenerative Disorders
• Chapter 17 Rational Design of Anti-inflammatory Therapeutics
• Chapter 18 Rational Design of Antibacterial Agents for Multidrug-Resistant Infections
• Chapter 19 Rational Design of Antiviral Therapeutics
• Chapter 20 Rational Design of Anticancer Therapeutics
• Chapter 21 PROTAC and ProTide Strategies in Drug Design
• Chapter 22 Advancing Lung Cancer Treatment Through ALK Receptor-targeted Drug Metabolism and Pharmacokinetics
• Chapter 23 Targeting Intrinsically Disordered Proteins (IDPs) in Drug Discovery: Opportunities and Challenges
• Index
• EULA