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

Gareth W. Price, Phillip S. Gould, Andrew Marsh

Research output: Contribution to journalArticle

7 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)602-604
Number of pages3
JournalJournal of Chemical Education
Volume91
Issue number4
DOIs
Publication statusPublished - 8 Apr 2014

Fingerprint

biology
Screening
Chemical compounds
Pharmaceutical Preparations
pharmaceutical
Ligands
drug
experience
Proteins

Keywords

  • Biochemistry
  • Chemoinformatics
  • Collaborative/Cooperative Learning
  • Discovery Learning
  • Drugs/Pharmaceuticals
  • Graduate Education/Research
  • Medicinal Chemistry
  • Upper-Division Undergraduate

ASJC Scopus subject areas

  • Chemistry(all)
  • Education

Cite this

Use of freely available and open source tools for in silico screening in chemical biology. / Price, Gareth W.; Gould, Phillip S.; Marsh, Andrew.

In: Journal of Chemical Education, Vol. 91, No. 4, 08.04.2014, p. 602-604.

Research output: Contribution to journalArticle

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