BP807ET. COMPUTER AIDED DRUG DESIGN Books : Pharmalite.in

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BP807ET. COMPUTER AIDED DRUG DESIGN Books

All books are given below after syllabus

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

• 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


Course Content:

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 approacheslike 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




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