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J Med Chem. 2009 May 14;52(9):3103-7. doi: 10.1021/jm801546k.

Mapping adverse drug reactions in chemical space.

Author information

  • 1Lead Discovery Informatics, CPC, Novartis Institutes for Biomedical Research, 250 Massachussetts Avenue, Cambridge, Massachusetts 02139, USA. mail@josef-scheiber.de


We present a novel method to better investigate adverse drug reactions in chemical space. By integrating data sources about adverse drug reactions of drugs with an established cheminformatics modeling method, we generate a data set that is then visualized with a systems biology tool. Thereby new insights into undesired drug effects are gained. In this work, we present a global analysis linking chemical features to adverse drug reactions.

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