title: Does 'Big Data' exist in medicinal chemistry, and if so, how can it be harnessed?
authors.affiliation: Helmholtz Zentrum München-German Research Center for Environmental Health (GmbH), Institute of Structural Biology, Ingolstädter Landstraße 1, b. 60w, D-85764 Neuherberg, Germany.|BIGCHEM GmbH, Ingolstädter Landstraße 1, b. 60w, D-85764 Neuherberg, Germany.
authors.forename: Igor V
authors.initials: IV
authors.lastname: Tetko
authors.affiliation: Discovery Sciences, AstraZeneca R&D Gothenburg, Pepparedsleden 1, Mölndal, SE-43183, Sweden.
authors.forename: Ola
authors.initials: O
authors.lastname: Engkvist
authors.affiliation: Discovery Sciences, AstraZeneca R&D Gothenburg, Pepparedsleden 1, Mölndal, SE-43183, Sweden.
authors.forename: Hongming
authors.initials: H
authors.lastname: Chen
keywords: Big Data; applicability domain; chemoinformatics; education in chemistry and informatics; local and global models; multitask learning; neural networks; virtual chemical spaces