Description

About The Book 

“”Introduction to Molecular Docking”” offers a friendly, easy-to-understand look at molecular docking a computer technique that predicts how small molecules, called ligands, fit into larger biological targets like proteins, DNA, or RNA. The book starts with simple analogies and images which help the reader picture how molecules interact and why those interactions are important. Docking tries to answer two main questions: where on the receptor does the ligand latch on? And how tightly does it hold? The authors take the readers through the history, from Emil Fischer’s idea of the “”lock-and-key”” back in 1894 to Daniel Koshland’s concept of “”induced fit.”” They also highlight how advances in computational chemistry during the 70s and 80s paved the way for today’s powerful tools. Early programs like DOCK, and later giants such as AutoDock, GOLD, and Glide, made it possible to virtually screen thousands of compounds before any lab work. Now, artificial intelligence and machine learning are speeding things up even more, improving prediction accuracy and shaping the future of drug discovery. To keep things clear, the book provides a quick review of the biological and chemical basics essential to docking. You’ll learn about DNA, RNA, proteins, and enzymes, along with the chemical forces that hold molecules together hydrogen bonds, ionic interactions, van der Waals forces, and hydrophobic effects. The focus is on fundamental ideas like binding sites, active sites, docking poses, and binding strength. Common misconceptions regarding docking are cleared up. Practical workflows are explained step-by-step so that the reader can easily perform molecular docking.

About The Author 

1. Nachiket M. Atale, a PhD Student of Institute of Science, Dr. Homi Bhabha University, Mumbai, and Department of Microbiology is a scholar in Molecular Docking. With a good knowledge of Phytochemicals and physiology along with practical knowledge of Simulations, in this book, Nachiket had shared all his practical experience in molecular docking. He is also having a good experience in teaching Molecular docking at various levels and institutes as he had conducted many seminars on this subject.
2. Omkar M. Atale is M.E. in Mechatronics from Adelaide University, South Australia after clearing his graduation in Mechanical Engineering. He is well versed in Software’s and its applications. Being a General Grade Ham Radio Operator, Omkar is also in to technical training, especially of electronics and soft wares. He had shared all his experience in presenting the software part of this book.
3. Tushar R. Gaikwad is an M.Sc. Microbiology graduate with a strong background in Python, R, Linux, computational biology, and structural biology. With a bachelor’s degree in industrial microbiology, he integrates experimental skills with modern bioinformatics and computational techniques. His work reflects a deep interest in molecular interactions, data analysis, and applying computational tools to solve biological problems.
   This book aims to make the world of molecular docking both approachable and academically solid. The book breaks down complex ideas without watering down the science behind it, creating a resource that connects theory with real-world usage. The book contains explanations with analogies, illustrative case-studies, and step-by-step guides that can help even newcomers grasp the key concepts of molecular docking.