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Open Access Methodology article

Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse

Lars Carlsson1*, Ola Spjuth2, Samuel Adams3, Robert C Glen3 and Scott Boyer1

Author Affiliations

1 Safety Assessment, AstraZeneca Research & Development, 431 83 Mölndal, Sweden

2 Department of Pharmaceutical Biosciences, Uppsala University, 751 24 Uppsala, Sweden

3 Unilever Centre for Molecular Sciences Informatics, University Chemical Laboratory, Cambridge, CB2 1EW, UK

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BMC Bioinformatics 2010, 11:362  doi:10.1186/1471-2105-11-362

Published: 1 July 2010

Abstract

Background

Predicting metabolic sites is important in the drug discovery process to aid in rapid compound optimisation. No interactive tool exists and most of the useful tools are quite expensive.

Results

Here a fast and reliable method to analyse ligands and visualise potential metabolic sites is presented which is based on annotated metabolic data, described by circular fingerprints. The method is available via the graphical workbench Bioclipse, which is equipped with advanced features in cheminformatics.

Conclusions

Due to the speed of predictions (less than 50 ms per molecule), scientists can get real time decision support when editing chemical structures. Bioclipse is a rich client, which means that all calculations are performed on the local computer and do not require network connection. Bioclipse and MetaPrint2D are free for all users, released under open source licenses, and available from http://www.bioclipse.net webcite.