TY - JOUR
T1 - Open source drug discovery with bioclipse.
AU - Spjuth, O.
AU - Carlsson, L.
AU - Alvarsson, J.
AU - Georgiev, V.
AU - Willighagen, E.
AU - Eklund, M.
PY - 2012/1/1
Y1 - 2012/1/1
N2 - 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.
AB - 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.
U2 - 10.2174/156802612804910287
DO - 10.2174/156802612804910287
M3 - Article
C2 - 23110533
SN - 1568-0266
VL - 12
SP - 1980
EP - 1986
JO - Current Topics in Medicinal Chemistry
JF - Current Topics in Medicinal Chemistry
IS - 18
ER -