Structure-Based Design and In Silico Virtual Screening of Combinatorial Libraries. A Combined Chemical- Computational Project
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 librar...
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| Veröffentlicht in: | Journal of chemical education 2005-06, Vol.82 (6), p.890 |
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| container_title | Journal of chemical education |
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| creator | Baudry, Jerome Hergenrother, Paul J |
| description | 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. |
| doi_str_mv | 10.1021/ed082p890 |
| format | Article |
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A Combined Chemical- Computational Project</title><title>Journal of chemical education</title><addtitle>J. Chem. Educ</addtitle><description>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. 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A Combined Chemical- Computational Project</atitle><jtitle>Journal of chemical education</jtitle><addtitle>J. Chem. Educ</addtitle><date>2005-06-01</date><risdate>2005</risdate><volume>82</volume><issue>6</issue><spage>890</spage><pages>890-</pages><issn>0021-9584</issn><eissn>1938-1328</eissn><coden>JCEDA8</coden><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. 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| fulltext | fulltext |
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| ispartof | Journal of chemical education, 2005-06, Vol.82 (6), p.890 |
| issn | 0021-9584 1938-1328 |
| language | eng |
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| source | ACS Publications |
| subjects | Binding Chemistry Combinatorial analysis Combinatorial chemistry Combinatorics Design Libraries Library resources Organic chemistry Proteins Research methodology Science education Software Students Virtual libraries |
| title | Structure-Based Design and In Silico Virtual Screening of Combinatorial Libraries. A Combined Chemical- Computational Project |
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