National University of Sciences and Technology
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CSE-874 Molecular Modeling and Drug Design
Campus RCMS
Programs PG
Session Fall Semester 2016
Course Title Molecular Modeling and Drug Design
Course Code CSE-874
Credit Hours 3-0
Pre-Requisutes None
Course Objectives
  • To understand the critical relationship among biomolecular structure, function and force field models.
  • To be able to utilize basic modeling techniques to explore biological phenomena at the molecular level.
  • To emphasize drug/receptor interactions in detail by molecular dynamics simulations and homology modeling.
Outcomes:
  • Students are introduced to the principles and practice of Molecular modeling and modern drug discovery.
  • An awareness of rational drug design, based on understanding of three-dimensional (3D) structures and physicochemical properties of drugs and receptors will be created.
Detail Content
  • Introduction to Molecular Modeling
  • Ligand Representation
  • Conformational Analysis
  • Force Fields
  • Types of Drug/Receptor Interaction
  • Homology Modeling
  • Docking
  • Classical MD Simulation
  • Classification (Machine Learning) Methods.
Text/Ref Books
Time Schedule
Faculty/Resource Person Assistant Professor - Dr Ishrat Jabeen