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The book provides a comprehensive overview of computer-aided drug design (CADD) and its various methodologies. It starts with an introduction to CADD, covering its principles and tools, and then delves into specific techniques like QSAR, molecular and quantum mechanics, and energy minimization. The book also explores practical applications such as molecular docking, ADMET prediction, de novo drug design, homology modeling, pharmacophore mapping, and virtual screening. Each chapter highlights the theoretical foundations, computational methods, and real-world applications, emphasizing the role of CADD in modern pharmaceutical research and drug development.
AJMER SINGH GREWAL, PhD, is Professor and Head of the Department of Pharmaceutical Chemistry at Guru Gobind Singh College of Pharmacy, India; with nearly 13 years of experience in pharmaceutical education and research. His research focuses on the structure-based drug design for anticancer, anti-diabetic, anti-inflammatory, and Alzheimer's therapies using tools including Glide, AutoDock Vina, and Discovery Studio.
VINEY LATHER, PhD, is Professor of Medicinal Chemistry at Amity Institute of Pharmacy, Amity University Uttar Pradesh, India; with over 24 years of experience spanning academia, research, and the pharmaceutical industry. His current research focuses on drug discovery and development of small molecules for cancer, antimicrobial drug resistance, metabolic disorders, neurodegeneration, and autoimmune disease.
GEETA DESWAL, PhD, is Professor and Head of the Pharmacognosy Department at Guru Gobind Singh College of Pharmacy, India; with over 14 years of teaching experience. Her research interests include bioactivity-guided extraction and isolation of phytoconstituents, plant tissue culture, molecular modelling, and natural product-based drug discovery.
KUMAR GUARVE, PhD, currently serves as the Principal of Guru Gobind College of Pharmacy, India; with over 20 years of experience in pharmaceutical education, research and leadership. He has successfully led the institution to Autonomous Status and NAAC/NBA accreditation. His areas of expertise include pharmaceutics, pharmaceutical education, research methodology, quality assurance, regulatory affairs, intellectual property rights, and Ayurvedic drug development.
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