Molecular modeling and drug design
Seminar, Facutly of Sciences and Techniques of Tangier, Department of Biology, 2022
- Introduction to molecular modeling
- Introduction to molecular mechanics
- Introduction to molecular dynamics
- Fields of applications
- What is a therapeutic target?
- Target identification and selection
- Types of targets
- Drug sources
- Proteins (definition, origin, synthesis)
- Amino acids (role, classification, nomenclature)
- Peptids
- 3D structure of proteins
- Alpha helix and beta sheets
- Computer-aided drug design
- Strategies for drug design
- Structure-based drug design
- Molecular docking
- Ligand-based drug design
- QSAR
- Pharmacophore modeling
- Virtual screening
- Definition and role of databases
- Protein Data Bank (RCSB PDB)
- PDB file visualization
- PubChem database
- SDF file visualization
Workshop: PDB, Pymol, PubChem