Prediction of Metabolism - MetaPrint2D

Principal Investigator:

Prediction of Metabolism - MetaPrint2D

Sam Adams is a PhD student sponsored by Boehringer-Ingelheim in collaboration with AstraZeneca to investigate the applications of fingerprints in compound selection and evaluation, in the context of drug discovery. One of his major projects has been to develop a fast, efficient and accurate predictor of both the sites and products of metabolism in small molecule drugs. The approach adopted is a development of the method of Boyer et al. (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) using circular fingerprints and substrate/product ratios. The method has been completely developed from scratch, fast algorithms and extensive testing employed to maximise the performance of the approach. The method has been extended to predict the most likely metabolites, and is available on three platforms (web, BioEclipse and library processing). The software is available to try out at http://www-metaprint2d.ch.cam.ac.uk/metaprint2d/ .

Summary

Date:

Jan 2005 - Dec 2009

Members:

Professor Robert C Glen

Partners & Collaborators:

AstraZeneca

Partners & Collaborators:

Boehringer Ingelheim