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

Open AccessPoster presentation

Exploring benchmark dataset bias in ligand based virtual screening

Knut Baumann and SG Rohrer

Institute of Pharmaceutical Chemistry, Braunschweig University of Technology, Beethovenstr. 55, 38106 Braunschweig, Germany

corresponding author email

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

Chemistry Central Journal 2008, 2(Suppl 1):P1doi:10.1186/1752-153X-2-S1-P1

Published: 26 March 2008

First paragraph (this article has no abstract)

A common finding of many reports evaluating VS methods is that validation results vary considerably with changing datasets, i.e. chemical space of the active ligands. It is assumed that these dataset specific effects are caused by the self-similarity and cluster structure inherent to these datasets.


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