AIMMS Medicinal Chemists develop building blocks and recipes for Computer-Aided Drug Discovery

Medicinal Chemists Albert Kooistra, Márton Vass and Chris de Graaf have published a series of building blocks and recipes for computer-aided drug discovery in a recent open access publication, together with other members of the 3D-e-Chem team.

02/16/2018 | 1:48 PM

3D-e-Chem-2The development of the building blocks (nodes) and recipes (workflows) that can support complex computer-aided drug discovery efforts, follows the development of a virtual machine (JCIM article) by the 3D-e-Chem consortium. The team consists of cheminformatics and bioinformatics researchers from VU Amsterdam, Radboudumc Nijmegen, BioAxis Research, and the Netherlands eScience Center.

Prediction of interactions

The newly developed cheminformatics tools and workflows for KNIME (the leading open data analytics platform) integrate chemical, pharmacological, and structural information for the prediction of interactions between drug molecules and therapeutic protein targets. The modular setup of these computer-aided drug discovery workflows and the use of well-established standards enables researchers to re-use and customize these workflows for their own drug discovery projects.

The 3D-e-Chem software tools and applications thereof are described in a recent open access publication in ChemMedChem. All the building blocks (nodes) are readily available as a community contribution in KNIME. Moreover, the source code of the nodes is open and available on the 3D-e-Chem GitHub.