Use of freely available and open source tools for In silico screening in chemical biology

Price, Gareth W. and Gould, Phillip S. and Marsh, Andrew (2014) Use of freely available and open source tools for In silico screening in chemical biology. Journal of Chemical Education, 91 (4). pp. 602-604. ISSN 0021-9584

Full content URL: http://dx.doi.org/10.1021/ed400302u

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Use of freely available and open source tools for In silico screening in chemical biology

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Abstract

Automated computational docking of large libraries of chemical compounds to a protein can aid in pharmaceutical drug design and gives scientists with basic computer experience a tool to help plan wet laboratory investigations when exploring the combination of chemical and pharmacological spaces. The use of open source tools to develop and select ligands for subsequent screening is outlined. A protocol leveraging the power of Open Babel and AutoDock Vina to perform file conversion, minimization, and docking implemented as a Python script is offered.

Keywords:cheminformatics, medicinal chemistry, biomedicine, biochemistry, JCOpen
Subjects:C Biological Sciences > C741 Medical Biochemistry
F Physical Sciences > F100 Chemistry
C Biological Sciences > C100 Biology
Divisions:College of Science
College of Science > School of Chemistry
College of Science > School of Life Sciences
ID Code:14905
Deposited On:12 Sep 2014 11:06

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