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  Home > JCE Print > Journal of Chemical Education > Issues > 2005  > June  >
In the Classroom
Structure-Based Design and In Silico Virtual Screening of Combinatorial Libraries. A Combined Chemical–Computational Project
Jerome Baudry
School of Chemical Sciences, University of Illinois at Urbana-Champaign, Urbana, IL 61801

Paul J. Hergenrother
Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801

Cover
June 2005
Vol. 82 No. 6
p. 890
Abstract
This article describes a project assigned as part of the combinatorial chemistry course at the University of Illinois at Urbana–Champaign. In this assignment, students select a biological target of their choice, design a combinatorial library, and use computational procedures to construct the library in silico and screen this virtual library for binding to the target protein. From the in silico results, students identify R groups that appear to provide the greatest binding to the target and suggest a small combinatorial library optimized for binding. The multiple steps of the assignment are described, together with typical results obtained.
Supplement
A student's report is available.
*  Contents JCE2005p0890W.doc (Microsoft Word)
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*  Citation
 Baudry, Jerome; Hergenrother, Paul J. J. Chem. Educ. 2005 82 890.
*  Keywords
 Biochemistry; Biophysical Chemistry; Chemoinformatics; Combinatorial Chemistry; Computational Chemistry; Computer-Based Learning; Drugs / Pharmaceuticals; Graduate Education / Research; Organic Chemistry; Upper-Division Undergraduate
*  History
 Created:
Last Updated:		 April 27, 2005
May 6, 2005
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