title: A distance function for retrieval of active molecules from complex chemical space representations.
abstract: The concept of chemical space is of fundamental importance for chemoinformatics research. It is generally thought that high-dimensional space representations are too complex for the successful application of many compound classification or virtual screening methods. Here, we show that a simple "activity-centered" distance function is capable of accurately detecting molecular similarity relationships in "raw" chemical spaces of high dimensionality.
authors.affiliation: Department of Life Science Informatics, B-IT, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.
authors.forename: Jeffrey W
authors.initials: JW
authors.lastname: Godden
authors.forename: Jürgen
authors.initials: J
authors.lastname: Bajorath
mesh_terms: D019295:Computational Biology