Course
Live
Intermediate
Dr. Omics
Specialised Course of Molecular Docking: From Structure to Binding Insights From Target Preparation to Protein–Ligand Interaction Analysis
Master molecular docking workflows from protein and ligand preparation to docking, binding-pose analysis, and interpretation of protein–ligand interactions.
- 5.0/5
- English
- Updated Sep 2026
About this course
Explore the complete molecular docking workflow through this specialised hands-on course, designed to build practical skills in structure-based drug discovery. Participants will learn how to prepare protein targets and ligands, identify and define binding sites, configure docking parameters, perform molecular docking, and evaluate docking results. The course also covers binding-pose visualization, interaction analysis, hydrogen bonds, hydrophobic interactions, and other key protein–ligand interactions to support meaningful interpretation of docking results.
What you will learn
Understand the fundamental principles of molecular docking and structure-based drug discovery.
Prepare protein structures and small-molecule ligands for docking.
Identify and define suitable protein binding sites.
Configure and perform molecular docking simulations.
Evaluate and rank docking poses using appropriate scoring approaches.
Visualize and analyze protein–ligand interactions.
Identify hydrogen bonds, hydrophobic interactions, and other binding interactions.
Interpret docking results and binding poses in a biological context.
Develop a complete computational workflow for molecular docking studies.
Skills you will gain
Molecular docking fundamentals
protein structure preparation
ligand preparation
binding-site identification
docking grid setup
docking parameter configuration
docking simulation
docking pose analysis
binding affinity interpretation
protein–ligand interaction analysis
hydrogen bond analysis
hydrophobic interaction analysis
molecular visualization
structure-based drug discovery
docking result interpretation
Course curriculum
1 moduleWhat you need to start
- Basic understanding of molecular biology and biochemistry.
- Familiarity with proteins, ligands, and molecular interactions.
- Basic knowledge of bioinformatics or computational biology is helpful.
- No prior molecular docking experience is required.
Who this course is for
- B.Sc./M.Sc. students in Bioinformatics, Biotechnology, Biochemistry, Pharmaceutical Sciences, and Life Sciences.
- PhD scholars and research students working in drug discovery or structural biology.
- Students interested in Computational Drug Discovery (CADD).
- Researchers working with protein–ligand interaction studies.
- Bioinformatics and computational biology learners.
- Beginners seeking practical experience in molecular docking
