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B Pharm Computer Aided Drug Design PDF Notes

Updated: Feb 10

B-Pharmers, dive into the future of drug discovery with B Pharm Computer Aided Drug Design PDF Notes! Buckle up as we explore how powerful computers and simulations are revolutionizing medication development. Imagine designing drugs on your screen, predicting their interactions with molecules, and optimizing them for effectiveness and safety. Say goodbye to lengthy trial-and-error processes; CADD allows you to virtually test countless possibilities, saving time and resources. We'll unveil techniques like molecular docking and virtual screening, helping you find molecules that "fit" perfectly with target proteins. Feeling curious about AI and machine learning? We'll explore their emerging role in CADD, accelerating the discovery of life-saving medications. By the end of this unit, you'll be a CADD champion, equipped to contribute to the development of better, faster, and more targeted drugs for a healthier future!

B Pharm Computer Aided Drug Design Notes
B Pharm Computer Aided Drug Design Notes


This subject is designed to provide detailed knowledge of rational drug design process and various techniques used in rational drug design process.


Upon completion of the course, the student shall be able to understand:-

  • Design and discovery of lead molecules

  • The role of drug design in drug discovery process

  • The concept of QSAR and docking

  • Various strategies to develop new drug like molecules.

  • The design of new drug molecules using molecular modeling software

B Pharm Computer Aided Drug Design PDF Notes

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.


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