Does 'Big Data' exist in medicinal chemistry, and if so, how can it be harnessed?

Igor V Tetko; Ola Engkvist; Hongming Chen

doi:10.4155/fmc-2016-0163

Does 'Big Data' exist in medicinal chemistry, and if so, how can it be harnessed?

Future Med Chem. 2016 Oct;8(15):1801-1806. doi: 10.4155/fmc-2016-0163. Epub 2016 Sep 15.

Authors

Igor V Tetko^{1

2}, Ola Engkvist³, Hongming Chen³

Affiliations

¹ Helmholtz Zentrum München-German Research Center for Environmental Health (GmbH), Institute of Structural Biology, Ingolstädter Landstraße 1, b. 60w, D-85764 Neuherberg, Germany.
² BIGCHEM GmbH, Ingolstädter Landstraße 1, b. 60w, D-85764 Neuherberg, Germany.
³ Discovery Sciences, AstraZeneca R&D Gothenburg, Pepparedsleden 1, Mölndal, SE-43183, Sweden.

PMID: 27627830
DOI: 10.4155/fmc-2016-0163

No abstract available

Keywords: Big Data; applicability domain; chemoinformatics; education in chemistry and informatics; local and global models; multitask learning; neural networks; virtual chemical spaces.