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Items: 10


Open source molecular modeling.

Pirhadi S, Sunseri J, Koes DR.

J Mol Graph Model. 2016 Sep;69:127-43. doi: 10.1016/j.jmgm.2016.07.008. Epub 2016 Jul 30.


New Insight into the Catalytic Mechanism of Bacterial MraY from Enzyme Kinetics and Docking Studies.

Liu Y, Rodrigues JP, Bonvin AM, Zaal EA, Berkers CR, Heger M, Gawarecka K, Swiezewska E, Breukink E, Egmond MR.

J Biol Chem. 2016 Jul 15;291(29):15057-68. doi: 10.1074/jbc.M116.717884. Epub 2016 May 18.


Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge.

Fuchs JE, Bender A, Glen RC.

Mol Inform. 2015 Sep;34(9):626-633. Epub 2015 Mar 10.


WikiHyperGlossary (WHG): an information literacy technology for chemistry documents.

Bauer MA, Berleant D, Cornell AP, Belford RE.

J Cheminform. 2015 May 22;7:22. doi: 10.1186/s13321-015-0073-7. eCollection 2015.


Cheminformatics and the Semantic Web: adding value with linked data and enhanced provenance.

Frey JG, Bird CL.

Wiley Interdiscip Rev Comput Mol Sci. 2013 Sep;3(5):465-481. Epub 2013 Jan 8.


Open source drug discovery - a limited tutorial.

Robertson MN, Ylioja PM, Williamson AE, Woelfle M, Robins M, Badiola KA, Willis P, Olliaro P, Wells TN, Todd MH.

Parasitology. 2014 Jan;141(1):148-57. doi: 10.1017/S0031182013001121. Epub 2013 Aug 28. Review.


Applications of the InChI in cheminformatics with the CDK and Bioclipse.

Spjuth O, Berg A, Adams S, Willighagen EL.

J Cheminform. 2013 Mar 13;5(1):14. doi: 10.1186/1758-2946-5-14.


Avogadro: an advanced semantic chemical editor, visualization, and analysis platform.

Hanwell MD, Curtis DE, Lonie DC, Vandermeersch T, Zurek E, Hutchison GR.

J Cheminform. 2012 Aug 13;4(1):17. doi: 10.1186/1758-2946-4-17.


Semantic science and its communication - a personal view.

Murray-Rust P.

J Cheminform. 2011 Oct 14;3:48. doi: 10.1186/1758-2946-3-48.

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