COMPUTER AIDED DRUG DESIGN (Theory)

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

UNIT-II 

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 

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 

Informatics & Methods in drug design

Introduction to Bioinformatics, chemoinformatics. ADME databases, chemical, biochemical and pharmaceutical databases.

UNIT-V 

Molecular Modeling: Introduction to molecular mechanics and quantum

mechanics.Energy Minimization methods and Conformational Analysis,

global conformational minima determination.