The integration of computational methods into drug discovery has reshaped how molecular design, analysis, and optimization are performed in pharmaceutical research. This text presents a structured treatment of the principles governing the prediction of biological activity from molecular structure.
The content progresses from physicochemical foundations to quantitative modeling, explaining how electronic, steric, and hydrophobic factors influence drug–receptor interactions. Quantitative Structure–Activity Relationships are addressed through both two-dimensional and three-dimensional approaches, supported by statistical interpretation and validation.
Molecular modeling techniques, including molecular mechanics, quantum chemical methods, energy minimization, and conformational analysis, are discussed with emphasis on structural accuracy and biological relevance. Molecular docking is examined through rigid and flexible approaches, along with scoring functions and validation protocols.
Key Features
• Coverage of physicochemical principles in drug design
• 2D-QSAR and 3D-QSAR with validation approaches
• Molecular modeling and conformational analysis
• Molecular docking methods and scoring functions
• ADMET prediction and toxicity assessment
• Pharmacophore modeling and virtual screening
Exclusively written for M.Pharm students as per PCI Syllabus
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GIRIJA SASTRY VEDULA, SURESH CHINTHAKINDI, RAMANA HECHHU
Dr. (Mrs.) V. Girija Sastry is Professor at A.U. College of Pharmaceutical Sciences, Andhra University, with over 30 years of academic and research experience. She holds M.Pharm and Ph.D. degrees in Pharmaceutical Chemistry from Andhra University. Her research focuses on bioactive metabolites from marine and plant sources, synthesis of heterocyclic compounds, and advanced analytical profiling of drugs. She has guided 28 Ph.D. scholars and 58 M.Pharm students, led projects funded by agencies including the Ministry of Earth Sciences and RUSA, and published 106 research papers. Her contributions include three books and six patents. She received the Dr. Sarvepalli Radhakrishnan Award for Best Academician (2023).
Dr. Ch. Suresh is Professor and Principal at Vijay College of Pharmacy, Nizamabad, Telangana, with over 28 years of academic experience. He holds an M.Pharm from RGUHS, Bengaluru, and a Ph.D. in Pharmaceutical Sciences from JNTU-Hyderabad. His research focuses on synthesis and biological evaluation of heterocyclic compounds and analytical drug profiling. He has guided eight Ph.D. scholars and 32 M.Pharm students and published 83 research papers. He holds an international patent and received the Best Teacher Award at the 12th Indo-US International Conference (2023).
Dr. Ramana Hechhu is Dean and Professor at Malla Reddy Institute of Pharmaceutical Sciences, Malla Reddy Vishwavidyapeeth, Hyderabad, with over 21 years of academic and research experience. He holds B.Pharm and M.Sc (Psychology) from Kakatiya University and M.Pharm and Ph.D. in Pharmaceutical Sciences from Andhra University. His research focuses on bioactive molecules from marine and plant sources, synthesis of bioactive compounds, and analytical drug profiling. He is guiding six Ph.D. scholars and has supervised 50 M.Pharm students. His contributions include 60 research publications, six books, and four patents. He has served as Assistant Professor at Wolaita Sodo University, Ethiopia, completed four research grants, and is a life member of APTI, IPGA, and APP, with roles in CCSEA, BoS, and journal editorial boards.
