National University of Sciences and Technology
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CSE-874 Molecular Modeling Based Drug Design
Campus RCMS
Programs PG
Session Spring Semester 2017
Course Title Molecular Modeling Based Drug Design
Course Code CSE-874
Credit Hours 3-0
Pre-Requisutes
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.
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
  • Advanced Computer- Assisted Techniques in Drug Discovery in Methods and Principles in Medicinal Chemistry by Han van de Waterbeemd (ed.) Volume 3, 1994, VCH Publishers, New York, NY (USA).
  • Molecular Modeling in Methods and Principles in Medicinal Chemistry by Hans-Dieter Holtje and GerdFolkers, Third edition, Volume 5, 1996, VCH Publishers, New York, NY (USA).
  • Structure-Based Ligand Designin Methods and Principles in Medicinal Chemistry by Klaus Gubernator, Hans-Joachim Bohm, Volume 6, 1997, VCH Publishers, New York, NY (USA).
  • Virtual Screening for Bioactive Molecules by in Methods and Principles in Medicinal Chemistry, Edited by Hans-Joachim Bohm and Gisbert Schneider, Volume 10, 2000.
Time Schedule Spring Semester 2017
Faculty/Resource Person Dr. Ishrat Jabeen
PhD (University of Vienna, Vienna, Austria)
Discipline: Natural Sciences in Chemistry
Specialization: Pharmaco Informatics