BP807ET. COMPUTER AIDED DRUG DESIGN Books
Using computational tools and software to design and optimize drug molecules, including:
– Molecular modeling and simulation
– Structure-based design
– Ligand-based design
– Virtual screening and docking”
Course Content
Unit Title
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 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 desig
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.
Learning Objectives
- The role of drug design in drug discovery process
- Various strategies to develop new drug like molecules.
- The design of new drug molecules using molecular modeling
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