title: Fast similarity searching and screening hit analysis.
abstract: Similarity searching allows a fast identification of analogues to biologically active molecules. Depending on the applied similarity metrics, either structurally close analogues or more diverse compounds can be identified. This is of particular interest for the analysis of high-throughput screening (HTS) hits. A combination of similarity searching and data mining applied to HTS data derives early structure-activity relationships to guide a subsequent optimization of hits.:
authors: Aventis Pharma Deutschland GmbH (A company of the sanofi-aventis group), Chemistry/Computational Chemistry, Industriepark Hoechst, Building G 878, 65926 Frankfurt am Main, Germany. Electronic address:karl-heinz.baringhaus@aventis.com.
authors: Karl-Heinz
authors: KH
authors: Baringhaus
authors: Aventis Pharma Deutschland GmbH (A company of the sanofi-aventis group), Chemistry/Computational Chemistry, Industriepark Hoechst, Building G 878, 65926 Frankfurt am Main, Germany.
authors: Gerhard
authors: G
authors: Hessler