[Colloquium] Today: Gohar Margaryan's MS Presentation

[Margaret Jaffey]

Just a reminder that Gohar Margaryan's MS Presentation will begin at  
1:00 this afternoon.

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Date:  Wednesday, August 23, 2006

Time:  1:00 p.m.

Place:  Research Institutes 405

M.S. Candidate:  Gohar Margaryan

M.S. Paper Title:  An Artificial Neural Network Approach to  
Prescreening of Large Chemical Datasets

Abstract:
Virtual screening, or in silico screening, is a productive and cost- 
effective technology used in modern day drug design. It assists the  
selection of compounds appropriate for a given biological receptor  
from chemical databases.  If a compound interacts strongly with a  
receptor associated with a disease it may inhibit its function and  
thus act as a drug. DOCK is a program suite which can be used in the  
virtual screening stage. Given a large database of compounds and a  
biological receptor DOCK can be used to predict the binding modes and  
binding affinities of each compound in the database to the biological  
receptor. This however may require considerable computational power  
and time.

In this thesis we propose the use of artificial neural networks to  
predict the binding affinities of the compounds in a chemical  
database to a given receptor as a means to reduce the number of  
compounds before the docking step. The neural networks are trained  
with some set of compounds for which the binding affinities have been  
previously computed with DOCK and are used to select a "better"  
subset of compounds from the initial database. The performance of the  
neural networks is then analyzed as well as the enrichment achieved  
by the use of the neural networks as a prescreening step before docking.

Advisor:  Prof. Rick Stevens

A draft copy of Gohar Margaryan's MS Paper is available in Ry 161A.


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Margaret P. Jaffey                             margaret at cs.uchicago.edu
Department of Computer Science
Student Support Rep (Ry 161A)        (773) 702-6011
The University of Chicago                  http://www.cs.uchicago.edu
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