About Course
Learn how to investigate molecular interactions and assess drug candidates using a practical computational workflow. In-silico Drug Design takes you from drug-design principles and molecular docking to result interpretation, AI-assisted analysis, toxicity prediction, and ADME assessment. Build the skills to examine why a compound may be worth studying and which questions need further experimental testing.
What You Will Learn
- Docking workflows
Protein-ligand, DNA, and protein-protein docking with SwissDock, MzDock, and ClusPro. - Inputs and interpretation
Molecular file formats and comparing docking results. - AI-assisted analysis
PlayMolecule, ligand generation, target prediction, and affinity prediction. - Candidate assessment
Toxicity prediction with Toxtree and ProTox-II, and ADME evaluation with SwissADME.
Skills You Will Build
Learn to work with molecular inputs, compare predicted interactions, interpret computational results, and consider predicted toxicity and pharmacokinetic properties alongside binding behavior.
Practical Applications
Apply these methods to early drug-discovery studies, protein-interaction projects, and prioritizing compounds for laboratory follow-up. Develop a clearer basis for discussing computational findings in a research project.
Course Content
Basic concept
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Basic concept
Drug design scheme
Drug design introduction
Introduction to molecular docking
MzDock docking
Theory in practical
File format
DNA docking
Protein protien docking
Ai in drug design
molecular docking in paper
In silico toxicity
ADMET
Final Assessment
Student Ratings & Reviews
