B.Pharm Computer Aided Drug Design Notes

COMPUTER AIDED DRUG DESIGN UNIT-WISE NOTES – BP807ET

Unit – 1

• 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 – 2

• 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 – 3

• 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 – 4

• Informatics & Methods in drug design
• Introduction to Bioinformatics, chemoinformatics. ADME databases, chemical, biochemical and pharmaceutical databases.

Unit – 5

• Molecular Modeling: Introduction to molecular mechanics and quantum mechanics. Energy Minimization methods and Conformational Analysis, global conformational minima determination.