Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse.
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.
Carlsson
Lars
L
Safety Assessment, AstraZeneca Research & Development, 43183 Mölndal, Sweden. lars.a.carlsson@astrazeneca.com
Spjuth
Ola
O
Adams
Samuel
S
Glen
Robert C
RC
Boyer
Scott
S
D001711:Biotransformation; D055808:Drug Discovery; D020407:Internet; D008024:Ligands; D012984:Software
D008024:Ligands