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Current Topics in Medicinal Chemistry


ISSN (Print): 1568-0266
ISSN (Online): 1873-4294

Open Source Drug Discovery with Bioclipse

Author(s): Ola Spjuth, Lars Carlsson, Jonathan Alvarsson, Valentin Georgiev, Egon Willighagen and Martin Eklund

Volume 12, Issue 18, 2012

Page: [1980 - 1986] Pages: 7

DOI: 10.2174/1568026611212180005

Price: $65


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.

Keywords: Open source, drug discovery, bioclipse, cheminformatics, computational toxicology, ADME, virtual screening, decision support, chemical liability assessment.

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