Computer Aided Drug Design BP 807ET
Chemoinformatics
Computer Aided Drug Design BP 807ET
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Unit 1- Introduction to drug discovery and development, lead discovery and analogue based drug design
Stages of drug discovery Rational approaches to lead discovery
Introduction and natural sources of leads
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lead idntification
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Pharmacophore examples
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Success stories of CADD
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Leads from traditional medicine,serendipitous discovery
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Case studies
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Bioisosterism
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Analogue based drug design
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Leads from metabolites
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Unit 2 Quantitative Structure Activity Relationship
SAR and QSAR , 3D QSAR COMFA - COMSIA , physico chemical parameters, partition coefficient
QSAR hydrophobicity
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Steric and taft parameters
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Hammet electronic parameters
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3D QSAR COMFA
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3D QSAR COMSIA
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Case studies
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Unit -3 Molecular modelling and virtual screening techniques
Molecular modelling and virtual screening techniques
pharmacophore mapping
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Pharmacophore design
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Rigid docking
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Flxible docking
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Unit 4 Informatics and methods in drug design
Informatics and methods in drug design
Bioinformatics
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Chemoinformatics
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ADME databases
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Pharmaceutical databases
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Complexities in database maintenance
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Unit 5 Molecular modelling
Molecular modelling
molecular modelling - molecular mechanics
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quantum mechanics - ab initio and semi emperical
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Energy minimization - Monte carlo method
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Conformational analysis
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local energy minima and global energy minima
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