title: Open source drug discovery with bioclipse.
abstract: We present the open source components for drug discovery that has been developed and integrated into the graphical workbench Bioclipse. Building on a solid open source cheminformatics core, Bioclipse has advanced functionality for managing and visualizing chemical structures and related information. The features presented here include QSAR/QSPR modeling, various predictive solutions such as decision support for chemical liability assessment, site-ofmetabolism prediction, virtual screening, and knowledge discovery and integration. We demonstrate the utility of the described tools with examples from computational pharmacology, toxicology, and ADME. Bioclipse is used in both academia and industry, and is a good example of open source leading to new solutions for drug discovery.
authors.affiliation: Department of Pharmaceutical Biosciences, Uppsala University, P.O. Box 591, SE-751 24 Uppsala, Sweden. ola.spjuth@farmbio.uu.se
authors.forename: Ola
authors.initials: O
authors.lastname: Spjuth
authors.forename: Lars
authors.initials: L
authors.lastname: Carlsson
authors.forename: Jonathan
authors.initials: J
authors.lastname: Alvarsson
authors.forename: Valentin
authors.initials: V
authors.lastname: Georgiev
authors.forename: Egon
authors.initials: E
authors.lastname: Willighagen
authors.forename: Martin
authors.initials: M
authors.lastname: Eklund
mesh_terms: D000042:Absorption; D000465:Algorithms; D003661:Decision Support Techniques; D055808:Drug Discovery; D004353:Drug Evaluation, Preclinical; D010599:Pharmacokinetics; D012984:Software; D014116:Toxicology / Q000379:methods