Unit I (10 Hours)
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
Unit II (10 Hours)
Quantitative Structure Activity Relationship (QSAR) : SAR versus QSAR, History and development of QSAR, Types of physicochemical parameters, experi- mental 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.
Unit III (10 Hours)
Molecular Modeling and virtual screening techniques
Virtual Screening techniques: Drug likeness screening, Concept of pharmacophore mapping and phar- macophore based Screening,
Molecular docking: Rigid docking, flexible docking, manual docking, Docking based screening. De novo
Unit IV (08 Hours)
Informatics & methods in drug design Introduction to Bioinformatics, chemoinformatics. ADME databases, chemical, biochemical and pharma- ceutical databases.
Unit V (07 Hours)
Molecular Modeling: Introduction to molecular mechanics and quantum mechanics. Energy Minimiza- tion methods and Conformational Analysis, global conformational minima determination.