title: FTree query construction for virtual screening: a statistical analysis.
abstract: FTrees (FT) is a known chemoinformatic tool able to condense molecular descriptions into a graph object and to search for actives in large databases using graph similarity. The query graph is classically derived from a known active molecule, or a set of actives, for which a similar compound has to be found. Recently, FT similarity has been extended to fragment space, widening its capabilities. If a user were able to build a knowledge-based FT query from information other than a known active structure, the similarity search could be combined with other, normally separate, fields like de-novo design or pharmacophore searches. With this aim in mind, we performed a comprehensive analysis of several databases in terms of FT description and provide a basic statistical analysis of the FT spaces so far at hand. Vendors' catalogue collections and MDDR as a source of potential or known "actives", respectively, have been used. With the results reported herein, a set of ranges, mean values and standard deviations for several query parameters are presented in order to set a reference guide for the users. Applications on how to use this information in FT query building are also provided, using a newly built 3D-pharmacophore from 57 5HT-1F agonists and a published one which was used for virtual screening for tRNA-guanine transglycosylase (TGT) inhibitors.
authors.affiliation: Eli Lilly & Co. Research Laboratories, Essener Bogen 7, 22419 Hamburg, Germany.
authors.forename: Christof
authors.initials: C
authors.lastname: Gerlach
authors.forename: Howard
authors.initials: H
authors.lastname: Broughton
authors.forename: Andrea
authors.initials: A
authors.lastname: Zaliani
mesh_terms: D015195:Drug Design; D007255:Information Services; D008958:Models, Molecular