Introduction to Drug Discovery and Development Stages of drug discovery and development Lead discovery and Analog Based Drug Design Rational approaches to lead discovery based on traditional medicine, Random screening, Non-random screening, serendipitous drug discovery, lead discovery based on drug metabolism, lead discovery based on clinical observation. Analog Based Drug Design:Bioisosterism, Classification, Bioisosteric replacement. Any three case studies
SAR versus QSAR, History and development of QSAR, Types of physicochemical parameters, experimental and theoretical approaches for the determination of physicochemical parameters such as Partition coefficient, Hammet’s substituent constant and Tafts steric constant. Hansch analysis, Free Wilson analysis, 3D-QSAR approaches like COMFA and COMSIA.
Virtual Screening techniques: Drug likeness screening, Concept of pharmacophore mapping and pharmacophore based Screening, Molecular docking: Rigid docking, flexible docking, manual docking, Docking based screening. De novo drug design.
Introduction to Bioinformatics, chemoinformatics. ADME databases, chemical, biochemical and pharmaceutical databases.
Introduction to molecular mechanics and quantum mechanics.Energy Minimization methods and Conformational Analysis, global conformational minima determination.
Reference Book:
Wolf ME, ed “The Basis of Medicinal Chemistry, Burger’s Medicinal Chemistry” John Wiley & Sons, New York. Patrick Graham, L., An Introduction to Medicinal Chemistry, Oxford University Press. Smith HJ, Williams H, eds, “Introduction to the principles of Drug Design” Wright Boston. Silverman R.B. “The organic Chemistry of Drug Design and Drug Action” Academic Press New York.
Text Book:
Delgado JN, Remers WA eds “Wilson & Gisvolds’s Text Book of Organic Medicinal & Pharmaceutical Chemistry” Lippincott, New York.
