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.


3 Comments

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    ReplyDelete
  2. I read your blog, the provided information is very useful for Computer aided drug designing. Keep continue to posting further.

    ReplyDelete
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