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| Andreas Bender, Cambridge University |
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| Andreas Bender is a PhD candidate with Robert C. Glen at the Unilever Centre for Molecular Science Informatics, University of Cambridge. He received his BSc in chemistry from the University of Technology (TU), Berlin and, after a year at Trinity College Dublin, he graduated (MSc) from Johann-Wolfgang Goethe University, Frankfurt. There he was working with Gisbert Schneider on the analysis and prediction of mitochondrial transit peptides of P. falciparum. His studies were supported by the German National Merit Foundation and he is now a member of Darwin College and a Cambridge Gates Scholar. His research interests include the development of new approaches to describe similarity of molecules and its applications such as virtual screening, the prediction of physicochemical properties such as logP, pKa and logD and ADME/Tox prediction.
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Molecular similarity searching via a freely accessible web interface using the MOLPRINT 2D approach
Andreas Bender and Robert C. Glen, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom
A web interface for a recently introduced molecular similarity searching technique - MOLPRINT 2D - is presented which is freely accessible at http://www.cheminformatics.org/molprint. The MOLPRINT 2D approach was shown to be very efficient in similarity searching tasks on multiple-activity datasets derived from the MDL Drug Data Report (MDDR; see references for details).
To the web interface a query structure as well as multiple library structures are uploaded in mol2format. For both datasets molecular descriptors are calculated. All structures of the library file are assessed by Tanimoto similarity to the query the result of which is output to the user. Technologically, a conventional CGI interface is used for data transfer to the underlying Perl scripts and C binaries. In the future a Simple Object Access Protocol (SOAP) interface will be provided as well as a more flexible searching routine, allowing multiple queries as well as definitions of active and inactive compounds. The suite of similarity searching programs and scripts is also freely available for in-house installation, allowing the search of an unlimited number of structures.
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