Rational Drug Design
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Rational Drug Design Syllabus — Unit-wise Content
The official GTU curriculum for Rational Drug Design (subject code 3160415) as prescribed for Biotech · Semester 6 divides the course into 6 units, covering 48 listed topics. The unit-wise breakdown below is read from the GTU syllabus document for this subject code, so you can check what the course actually covers before deciding which papers to attempt.
Download the official syllabus PDF (3160415)Unit 1 Unit‐I Molecular Modelling in Drug Discovery
- Drug discovery process
- Role of Bioinformatics in drug design
- Methods of computer aided drug design
- ligand design methods
- drug design approaches
- Target identification and validation
- lead optimization and validation
- Structure and ligand based drug design
- modelling of target- small molecule interactions
- Molecular simulations
- Protein Modelling
Unit 2 Unit‐II Quantum Mechanics and Molecular Mechanics
- Features of molecular mechanics force fields
- Bond structure and bending angles – electrostatic
- van der Waals and non – bonded interactions
- hydrogen bonding in molecular mechanics
- Derivatives of molecular mechanics energy function
- Application of energy minimization
Unit 3 Unit‐III Molecular Dynamics simulation methods
- Molecular Dynamics using simple models
- Molecular Dynamics with continuous potentials and at constant temperature and pressure
- Time – dependent properties
- Solvent effects in Molecular Dynamics
- Conformational changes from Molecular Dynamics simulation and application
- Subject Code: 3160415 Wef 2018-19
Unit 4 Unit‐IV Molecular Docking and lead optimization
- Molecular Docking
- Types of Molecular Docking
- docking algorithms and programs
- Structure-based methods to identify lead compounds
- de novo ligand design
- Applications of 3D Databases Searching and virtual Screening
- Strategy for target identification and Validation
- lead identification
- optimization and validation
- Combinatorial chemistry and library design
- virtual screening
- drug likeness and compound filtering
- excretion and toxicity (ADMET) property prediction
- computer based tools for drug design. 14 23.3
Unit 5 Unit‐V Pharmacophore and QSAR
- Pharmacophore derivation
- 3D pharmacophore prediction and application in drug discovery
- QSARs and QSPRs
- QSAR Methodology
- Various Descriptors used in QSARs: Electronic
- Quantum Chemical based Descriptors
- Use of Genetic Algorithms
- Neural Networks and Principal Components Analysis in the QSAR equations
Unit 6 Unit-VI Success of CADD
- A New HIV-1 Integrase Inhibitor for Antiretroviral Therapy
- Perampanel: A Novel
- Noncompetitive AMPA Receptor Antagonist for the Treatment of Epilepsy 10 16.7
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