computer aided drug design pharmacy notes Unit I,Unit II, Unit III,Unit IV..
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, 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.
UNIT-III 10 Hours
Molecular Modeling and virtual screening techniques
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.
UNIT-IV 08 Hours
Informatics & Methods in drug design
Introduction to Bioinformatics, chemoinformatics. ADME databases, chemical, biochemical and pharmaceutical databases.
UNIT-V 07 Hours
Molecular Modeling: Introduction to molecular mechanics and quantum
mechanics.Energy Minimization methods and Conformational Analysis,
global conformational minima determination.
Recommended Books (Latest Editions)
1. Robert GCK, ed., “Drug Action at the Molecular Level” University Prak Press Baltimore. 2. Martin YC. “Quantitative Drug Design” Dekker, New York.
3. Delgado JN, Remers WA eds “Wilson & Gisvolds’s Text Book of Organic
Medicinal & Pharmaceutical Chemistry” Lippincott, New York.
4. Foye WO “Principles of Medicinal chemistry ‘Lea & Febiger.
5. Koro lkovas A, Burckhalter JH. “Essentials of Medicinal Chemistry” Wiley
Interscience. 6. Wolf ME, ed “The Basis of Medicinal Chemistry, Burger’s Medicinal Chemistry”
John Wiley & Sons, New York. 7. Patrick Graham, L., An Introduction to Medicinal Chemistry, Oxford University
Press.
8. Smith HJ, Williams H, eds, “Introduction to the principles of Drug Design” Wright Boston.
9. Silverman R.B. “The organic Chemistry of Drug Design and Drug Action”
Academic Press New York