MetaPrint2D-React

metabolic product predictor

About MetaPrint2D

Credits

MetaPrint2D was developed by Sam Adams, working in collaboration with Lars Carlsson, Scott Boyer and Robert Glen.

Sam Adams and Robert Glen are at the Centre for Molecular Informatics, University of Cambridge, and Lars Carlsson and Scott Boyer are at AstraZeneca, Mölndal.

History

A manual version of the approach to the prediction of metabolic sites used by MetaPrint2D was proposed by Scott Boyer and Ismael Zamora in 2002 [1]. This was automated by James Smith and Viktor Stein, at the Centre for Molecular Informatics in Cambridge, working with Scott Boyer and Catrin Hasselgren Arnby at AstraZeneca. James and Viktor's work was further developed by Lars Carlsson at AstraZeneca, and the result published in 2007 [2]. The resulting Substrate/Product Occurrence Ratio Calculator is used within AstraZeneca, and was made publicly available on the website of the Centre for Molecular Informatics.

MetaPrint2D was written from scratch by Sam Adams during the course of his PhD. MetaPrint2D is orders of magnitude faster than the previous Substrate/Product Occurrence Ratio Calculator, has been rigorously evaluated and contains a number of enhancements.

A full description of MetaPrint2D can be found in the PhD thesis Molecular Similarity and Xenobiotic Metabolism.

Libraries

This web site is powered by Restlet, and chemical structure diagrams generated by the Chemistry Development Kit.

License and Warranty

MetaPrint2D is an open source project, licensed under the Apache License, 2.0.

Unless required by applicable law or agreed to in writing, MetaPrint2D distributed under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.

References

[1] Scott Boyer and Ismael Zamora. New methods in predictive metabolism. Journal of Computer-Aided Molecular Design. 2002, 16(5-6), 403-413. DOI: 10.1023/A:1020881520931

[2] Scott Boyer, Catrin Hasselgren Arnby, Lars Carlsson, James Smith, Viktor Stein and Robert C. Glen. Reaction Site Mapping of Xenobiotic Biotransformations. J. Chem. Inf. Model. 2007, 47(2), 583-590. DOI: 10.1021/ci600376q