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CSE-921 Molecular Modeling and Drug Design
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Campus
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RCMS
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Programs
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PG
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Session
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Fall Semester 2016
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Course Title
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Molecular Modeling and Drug Design
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Course Code
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CSE-921
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Credit Hours
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3-0
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Pre-Requisutes
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Course Objectives
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- 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.
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Detail Content
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- 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.
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Text/Ref Books
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- 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.
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Time Schedule
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Fall 2015
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Faculty/Resource Person
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Name and Qualification of faculty conducting course:
Dr. Ishrat Jabeen
PhD (University of Vienna, Vienna, Austria)
Discipline : Natural Sciences in Chemistry
Specialization: Pharmaco Informatics
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