This article is part of the supplement: 3rd German Conference on Chemoinformatics: 21. CIC-Workshop .

Poster presentation

Molecular similarity for machine learning in drug development

M Rupp, E Proschak and G Schneider

University of Frankfurt, Siesmayerstr. 70, D-60323 Frankfurt am Main, Germany

corresponding author email

from 3rd German Conference on Chemoinformatics
Goslar, Germany. 11-13 November 2007

Chemistry Central Journal 2008, 2(Suppl 1):P10doi:10.1186/1752-153X-2-S1-P10

Published:	26 March 2008

First paragraph (this article has no abstract)

In pharmaceutical research and drug development, machine learning methods play an important role in virtual screening and ADME/Tox prediction. For the application of such methods, a formal measure of similarity between molecules is essential. Such a measure, in turn, depends on the underlying molecular representation.