Imperfect Pharmacy Notes 8th Semester
COMPUTER AIDED DRUG DESIGN
Unit 1
Introduction to Drug Discovery and Development: Stages of drug discovery and
development.
Lead discovery and Analogue 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.
Analogue Based Drug Design: Bioisosterism, Classification, Bioisosteric replacement. Any
three case studies.
OPEN UNIT 1
Unit 2
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 Taft’s steric constant. Hansch
analysis, Free Wilson analysis, 3D-QSAR approaches like COMFA and COMSIA.
OPEN UNIT 2
Unit 3
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.
OPEN UNIT 3
Unit 4
Informatics & Methods in drug design:
Introduction to Bioinformatics, chemoinformatics. ADME databases, chemical, biochemical and
pharmaceutical databases.
OPEN UNIT 4
Unit 5
Molecular Modeling: Introduction to molecular mechanics and quantum mechanics. Energy
Minimization methods and Conformational Analysis, global conformational minima
determination.