Molecular Docking Series (Online Workshop)

24-28 April 2026 | 6:30 PM IST | Online Live Workshop | Certificate

About the Workshop

This online workshop provides step-by-step training in molecular docking workflows, from target identification to interaction analysis and visualization. Participants will gain hands-on experience with professional tools and learn how to interpret docking results for research and publication purposes.

What You Will Learn

• Fundamentals of drug discovery and docking workflows

• Protein structure retrieval and preparation

• Ligand preparation and database usage

• Molecular docking using AutoDock, Vina, and PyrX

• Virtual screening techniques

• Protein–protein and protein–DNA/RNA docking

• Interaction analysis and visualization

• ADMET prediction and result interpretation
  

Course Features

• E-Certificate

• Live & Interactive Sessions

• Session Recordings

• Protocols & Lecture PPTs

• Software & Tools Support

• Hands-on Training

• 24×7 Support

Learning Outcomes

• Perform molecular docking using industry tools

• Analyze protein–ligand and biomolecular interactions

• Conduct virtual screening and binding site analysis

• Visualize docking results for publication

• Apply computational techniques in drug discovery research
  

Who Can Join

• Undergraduate and postgraduate students

• Research scholars and faculty members

• Professionals in Biotechnology, Biochemistry, Microbiology

• Medical, Pharmacy, and Chemical Sciences background

Course Fee

Indian Participants: ₹999 INR
International Participants: $55 USD

Workshop Module

Day 1–3: Protein–Ligand Docking

• Module 1: Overview of the Drug Discovery Pipeline

• Module 2: Target Identification and Structure Retrieval

  • Tools: PDB, UniProt

• Module 3: Compound Generation and Databases

  • Tools: MarvinSketch, PubChem, DrugBank

• Module 4: Protein Preparation & Energy Minimization

  • Tools: Schrodinger Maestro, Viewerlite

• Module 5: Chemical File Format Conversion

  • Tool: OpenBabel

• Module 6: Introduction to Virtual Screening

  • Tool: PyrX

• Module 7: Molecular Docking Concepts

  • Tools: MGLTools, AutoDock, Vina, PyrX

• Module 8: Active Site Identification & Binding Pocket Detection

  • Tools: CastP, PyMOL

• Module 9: Protein–Ligand Interaction & Publication-Standard Image Generation

  • Tools: PyMOL, Schrodinger Maestro

• Module 10: ADMET Prediction

  • Tools: SWISS-ADME, ProTox-II

Day 4: Protein–Protein Docking

• Module 1: Introduction to Protein–Protein Docking

• Module 2: Docking Tools & Strategy

  • Tools: ClusPro, HADDOCK

• Module 3: Live Demo – ClusPro & HADDOCK Docking

• Module 4: Protein–Protein Interaction Analysis

  • Tools: PDBePISA, PDBsum

Day 5: Protein–DNA/RNA Docking

• Module 1: Concepts of Docking with Nucleic Acids

• Module 2: Tools & Preparation Tips

  • Tools: HADDOCK, NPDock/HDOCK

• Module 3: Live Demo — Protein–DNA Docking

• Module 4: Protein–DNA/RNA Interaction Analysis

  • Tools: PDBePISA, PDBsum