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Molecular Docking and Drug Design: A Practical Laboratory Manual

Step into the world of computational drug discovery with this comprehensive and hands-on laboratory manual by Dr. Anish Kumar. Designed for students, researchers, and educators, this book provides a structured and practical approach to mastering molecular docking and drug design techniques.

Carefully organized into seven sections, the book begins with the fundamentals of molecular modeling and drug discovery, building a strong conceptual foundation. It then guides readers through the installation and setup of essential bioinformatics software tools such as AutoDock, PyMOL, and Chimera.

The manual emphasizes practical learning through a series of well-designed experiments. Readers will explore key biological databases including Protein Data Bank (PDB), DrugBank, and KEGG, followed by detailed exercises in molecular visualization and chemical structure design.

A major focus of the book is on molecular docking studies, covering both rigid and flexible docking approaches using widely used platforms like AutoDock Vina, PatchDock, SwissDock, and ClusPro. Advanced topics such as protein–ligand interaction analysis and molecular dynamics simulation using NAMD and VMD are also included.

To reinforce learning, the book concludes with viva questions, multiple-choice questions (MCQs), and case studies, making it an ideal resource for academic courses, laboratory training, and self-study.

Key Features:

• Step-by-step experimental protocols
• Coverage of industry-relevant tools and databases
• Practical approach to molecular docking and simulation
• Ideal for life sciences, pharmacy, and bioinformatics students
• Includes assessment tools for exam preparation

Whether you are a beginner or an aspiring researcher, this manual provides the essential skills needed to explore modern drug discovery techniques with confidence. Dedicated with love to my son Jaiveer Krishna Mahajan and to my loving parents Sh. Rajesh Kumar Gupta and Smt. Neera Rani

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