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Use of freely available and open source tools for in silico screening in chemical biology
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Price, Gareth W., 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, Volume 91 (Number 4). pp. 602-604. doi:10.1021/ed400302u ISSN 0021-9584.
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Official URL: http://dx.doi.org/10.1021/ed400302u
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
| Item Type: | Journal Article | ||||||
|---|---|---|---|---|---|---|---|
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Life Sciences (2010- ) > Biological Sciences ( -2010) Faculty of Science, Engineering and Medicine > Science > Chemistry |
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| Journal or Publication Title: | Journal of Chemical Education | ||||||
| Publisher: | American Chemical Society | ||||||
| ISSN: | 0021-9584 | ||||||
| Official Date: | April 2014 | ||||||
| Dates: |
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| Volume: | Volume 91 | ||||||
| Number: | Number 4 | ||||||
| Page Range: | pp. 602-604 | ||||||
| DOI: | 10.1021/ed400302u | ||||||
| Status: | Peer Reviewed | ||||||
| Publication Status: | Published | ||||||
| Access rights to Published version: | Restricted or Subscription Access |
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