[Colloquium] Margaryan/Dissertation Defense/Feb 9, 2011

[Margaret Jaffey]

       Department of Computer Science/The University of Chicago

                     *** Dissertation Defense ***


Candidate:  Gohar Margaryan

Date:  Wednesday, February 9, 2011

Time:  12:30 PM

Place:  Searle 240A

Title: PARALLEL MULTI-OBJECTIVE OPTIMIZATION ALGORITHM FOR DE NOVO
DESIGN OF TARGET FOCUSED LIGAND LIBRARIES

Abstract:
Rational drug design is a process of finding new medications based on
the knowledge of the biological target. Candidate molecules can fail
to become drugs for various reasons such as poor absorption or
toxicity. A successful drug must therefore satisfy multiple, sometimes
competing objectives. In this dissertation we develop a computational
tool for automated design of novel small organic molecules that will
potentially exhibit good activity against a desired drug target. A
parallel genetic multi-objective algorithm acts on molecules to mutate
and recombine molecular fragments and a novel neural network based
scoring function for estimating binding affinity to a drug target
guides the search in the molecular space towards molecules optimized
to bind well to the target. A second objective function calculates
similarity of the prospective ligand to known drugs to guide the
search towards molecules exhibiting other drug-like properties. The
method is tested on several drug targets and a comparative study
between our method and another common technique used in computer-aided
drug design (virtual screening of an existing chemical database) is
conducted. Our findings demonstrate that generally, the set of
molecules obtained by our method is better optimized for the imposed
objectives.

Gohar's advisor is Prof. Rick Stevens

Login to the Computer Science Department website for details,
including a draft copy of the dissertation:

 https://www.cs.uchicago.edu/phd/phd_announcements#gohar

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Margaret P. Jaffey            margaret at cs.uchicago.edu
Department of Computer Science
Student Support Rep (Ry 156)               (773) 702-6011
The University of Chicago      http://www.cs.uchicago.edu
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