3D-e-Chem team develops Virtual Machine for Computer-Aided Drug Discovery

February 24th, 2017

A team of cheminformatics and bioinformatics researchers from Netherlands eScience Center, Vrije Universiteit Amsterdam, Radboudumc Nijmegen, and BioAxis Research have developed a freely available virtual machine to enable computer-aided drug design.

The 3D-e-Chem consortium, including Stefan Verhoeven (Netherlands eScience Center), Ross McGuire (Radboudumc, BioAxis Research), and Chris de Graaf (PI, Vrije Universiteit Amsterdam), develop new cheminformatics technologies to improve the integration of chemical and biological data for the prediction of structural interactions between drug molecules and therapeutic protein targets. The computational drug discovery platform is currently applied to identify and optimize molecules that act on several proteins simultaneously (polypharmacology), while avoiding undesired side effects via interactions with off-target proteins.

The 3D-e-Chem software tools and virtual machine are described in a recent publication in the Journal of Chemical Modeling and Information and the computational building blocks (nodes) that enable researchers to design their own drug discovery workflows will soon be incorporated in KNIME, the leading open data analytics platform.

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