COMPUTER AIDED DRUG DESIGN: Principles, Methods and Applications
Modern drug discovery is driven by precision, prediction, and computational intelligence. Computer Aided Drug Design (CADD) has become an indispensable tool in pharmaceutical research, enabling scientists to model molecular interactions, predict biological activity, and reduce costly experimental failures.
This book provides a clear, structured, and application-focused understanding of CADD for B.Pharm, M.Pharm, MSc Chemistry students, research scholars, and pharmaceutical professionals. Complex topics such as QSAR, molecular docking, virtual screening, pharmacophore modeling, molecular mechanics, quantum chemistry, and ADME prediction are explained in a logical, step-by-step manner without compromising scientific depth.
A defining strength of this text is the inclusion of more than 70 carefully designed full illustrations. These visuals transform abstract computational concepts into understandable frameworks, helping students visualize molecular interactions, energy landscapes, screening workflows, and structure–activity relationships with clarity.
Each chapter is written in a crystal-clear, examination-oriented style, bridging theoretical principles with practical drug discovery applications. The book not only explains how computational tools work but also why they are essential in modern pharmaceutical development.
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Dr.Lakshmi Deepthi, Dr. Sridhar Siddiraju, Sajida Afreen
Dr. Kurni Lakshmi Deepthi is an Associate Professor in the Department of Pharmaceutical Chemistry at Malla Reddy College of Pharmacy, Secunderabad. With extensive teaching and academic experience in medicinal chemistry and Computer Aided Drug Design, she has guided undergraduate and postgraduate students in understanding the integration of chemistry with computational drug discovery methods. Her academic interests include molecular modeling, QSAR studies, and rational drug design. Dr. Deepthi is committed to simplifying complex pharmaceutical sciences concepts through structured teaching methodologies and visual learning tools. She is an active contributor to academic development initiatives and holds ORCID ID: 0000-0002-6183-2885.
Dr. Sridhar Siddiraju is a Professor in the Department of Pharmaceutical Chemistry at Malla Reddy College of Pharmacy. With significant experience in teaching, research supervision, and curriculum development, he has contributed to strengthening postgraduate pharmaceutical education. His expertise spans medicinal chemistry, drug design principles, and research methodology. Dr. Sridhar has mentored numerous pharmacy graduates and postgraduates, fostering analytical thinking and scientific rigor. His academic work reflects a strong commitment to bridging theoretical pharmaceutical sciences with practical research applications.
Mrs. Sajida Afreen is an Assistant Professor in the Department of Pharmaceutical Chemistry at Deccan School of Pharmacy, Hyderabad. She has been actively involved in teaching core pharmaceutical chemistry subjects and guiding students in computational and structural aspects of drug discovery. Her academic focus includes modern drug design techniques and student-centered pedagogical approaches aimed at improving conceptual clarity in complex subjects.
Together, the authors bring a combination of teaching experience, research orientation, and academic dedication to this book. Their collective objective is to make advanced topics in Computer Aided Drug Design accessible, structured, and intellectually engaging for students, research scholars, and pharmaceutical professionals.
