Open source drug discovery with bioclipse.

O. Spjuth, L. Carlsson, J. Alvarsson, V. Georgiev, E. Willighagen, M. Eklund

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8 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)1980-6
JournalCurrent Topics in Medicinal Chemistry
Volume12
Issue number18
DOIs
Publication statusPublished - 1 Jan 2012

Cite this

Spjuth, O., Carlsson, L., Alvarsson, J., Georgiev, V., Willighagen, E., & Eklund, M. (2012). Open source drug discovery with bioclipse. Current Topics in Medicinal Chemistry, 12(18), 1980-6. https://doi.org/10.2174/156802612804910287