Lorem Ipsum is simply dummy text of the printing and typesetting industry. Lorem Ipsum
has been the industry's standard dummy text ever since the 1500s, when an unknown
printer took a galley of type and scrambled it to make a type specimen book. It has
survived
Lorem Ipsum is simply dummy text of the printing and typesetting industry. Lorem Ipsum
has been the industry's standard dummy text ever since the 1500s, when an unknown
printer took a galley of type and scrambled it to make a type specimen book. It has
survived not only five centuries, but also the leap into electronic typesetting,
remaining essentially unchanged.
Lorem Ipsum is simply dummy text of the printing and typesetting industry. Lorem Ipsum
has been the industry's standard dummy text ever since the 1500s, when an unknown
printer took a
By the End of this Course, Students will :
- Lorem Ipsum is simply dummy text of the printing and typesetting industry
- Lorem Ipsum is simply dummy text of the printing and typesetting industry
- Lorem Ipsum is simply dummy text of the printing and typesetting industry
- Lorem Ipsum is simply dummy text of the printing and typesetting industry
Course Curriculum
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Ins and Outs of Structure Drawing
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Fingerprints to predict small molecules, including conversion
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Molecular Docking applications in modern drug discovery
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Overview of computational approaches
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Fundamentals of Protein-Ligand Interactions
- Molecular recognition
- Binding affinity and energy calculations
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Types of Docking
- Rigid docking vs. flexible docking
- Protein-protein vs. protein-ligand docking
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Overview of Docking Software
- AutoDock, AutoDock Vina
- Glide (Schrödinger), GOLD, DOCK
- Molecular visualisation tools (PyMOL, Chimera, Discovery Studio, Ligplot)
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Installation and Setup
- Setting up AutoDock/AutoDock Vina
- Preparing input files (ligands, receptors)
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Protein and Ligand Preparation
- Obtaining structures from PDB and PubChem
- Removing water molecules, adding charges, and optimising structures
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Performing Docking Simulations
- Grid box selection
- Running docking experiments
- Interpreting docking scores and binding poses
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Visualisation and Interpretation of Results
- Hydrogen bonding and hydrophobic interactions
- Pose selection based on binding affinity
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Validation of Docking Studies
- Cross-validation techniques
- Experimental validation vs. computational predictions
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Virtual Screening and High-Throughput Docking
- Screening large compound libraries
- ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) predictions
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Case Studies and Research Applications
- Docking studies in COVID-19 drug discovery
- Drug repurposing using molecular docking
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Project and Assessment
- Mini-project on docking a drug molecule with a protein target
- Quiz or assessment based on theoretical and practical sessions
- Course feedback and Q&A session
- Certification
