Unit I

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

(10 Hours)

Unit II

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.

(10 Hours)

Unit III

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 drug design.

(10 Hours)

Unit IV

Informatics & methods in drug design Introduction to Bioinformatics, chemoinformatics. ADME databases, chemical, biochemical and pharma- ceutical databases.

(08 Hours)

Unit V

Molecular Modeling: Introduction to molecular mechanics and quantum mechanics. Energy Minimiza- tion methods and Conformational Analysis, global conformational minima determination.

(07 Hours)

‘Computer Aided Drug Design – Theory’ is a course offered in the eighth semester of B. Pharm program at School of Pharmacy, Health Sciences campus, Amrita Vishwa Vidyapeetham.

Course Duration: 45 Hours

Scope:

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

Objectives:

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

1. Design and discovery of lead molecules
2. The role of drug design in drug discovery process
3. The concept of QSAR and docking
4. Various strategies to develop new drug like molecules.
5. The design of new drug molecules using molecular modeling software.