Day 1: Introduction to Pharmacophore and Molecular Docking Studies

• Overview of pharmacophore modeling

• Basics of molecular docking techniques

• Importance and applications in drug discovery

 

Day 2: Exploration of Pharmacophore Tools

• Introduction to pharmacophore modeling tools

• Generation of pharmacophore databases

• Extraction of pharmacophore queries

 

Day 3: Virtual Screening Preparation

• Creation of ligand databases for virtual screening 

• Detailed protein and ligand preparation

• Grid file preparation and execution of docking simulations using AutoDock Vina

 

Day 4: Introduction to Jupyter Notebook and Python Programming

• Introduction to Jupyter Notebook for computational workflows

• Development of pipelines for high-throughput docking

• Utilizing Python programming for automation in docking studies

 

Day 5: Case Study Application

• Practical application of pharmacophore modeling and docking techniques

• High-throughput screening for an example drug target

• Analysis and interpretation of results

 

Day 6: Doubt Clearing Session

• Open forum for questions and clarification

• Personalized assistance and troubleshooting

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