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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