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Primeur weekly 2018-02-19

Exascale supercomputing

Ready for Exascale: researchers find algorithm for large-scale brain simulations on next-generation supercomputers ...

Quantum computing

Researchers demonstrate promising method for improving quantum information processing ...

Fingerprints of quantum entanglement ...

Focus on Europe

Karel Luyben appointed Dutch National Coordinator for Open Science ...

Middleware

An OLCF-developed visualization tool offers customization and faster rendering ...

Hardware

Dell EMC next generation converged infrastructure makes data centre modernization even simpler ...

Cray reports 2017 full year and fourth quarter financial results ...

Michael Levine and Ralph Roskies Day proclaimed in Pittsburgh and Allegheny County ...

MACH-2 put into operation at 77 trillion operations/second ...

Applications

CENIC recognizes technology projects to combat California wildfires ...

3D-e-Chem team develops building blocks and recipes for computer-aided drug discovery ...

Researchers find blood pressure drug holds promise for preventing onset of Type 1 diabetes ...

NCSA allocates over $2.4 million in new Blue Waters supercomputer awards to Illinois researchers ...

NCSA researchers create one of the most reliable tools for long-term crop prediction in the U.S. Corn Belt ...

Embracing complexity in biological systems ...

Particle interactions calculated on Titan support the search for new physics discoveries ...

GM revs up diesel combustion modeling on Titan supercomputer ...

NEC and Tohoku University succeed in AI-based new material development ...

Physics data processing at NERSC dramatically cuts reconstruction time ...

Advanced computing and water management at the AAAS Meeting 2018 ...

Neural networks everywhere ...

Supermassive black hole model predicts characteristic light signals at cusp of collision ...

New turbulent transport modelling shows multiscale fluctuations in heated plasma ...

TACC and DOD engage in four-year transformational design project ...

The Cloud

Atos signs key contract with the European Space Agency to enable new services with satellite data ...

Oracle buys Zenedge ...

NEC contributes to ecosystem for enhancing virtualized network orchestration ...

3D-e-Chem team develops building blocks and recipes for computer-aided drug discovery


16 Feb 2018 Amsterdam - Following the development of a virtual machine (JCIM), the 3D-e-Chem team now published a series of building blocks (nodes) and recipes (workflows) that can support complex computer-aided drug discovery efforts. The 3D-e-Chem team consists of cheminformatics and bioinformatics researchers from the Netherlands eScience Center, Vrije Universiteit Amsterdam, Radboudumc Nijmegen, and BioAxis Research, including Stefan Verhoeven (eScience) and Chris de Graaf (PI, VU Amsterdam).

These 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 set-up 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.
Source: Netherlands eScience Center

Back to Table of contents

Primeur weekly 2018-02-19

Exascale supercomputing

Ready for Exascale: researchers find algorithm for large-scale brain simulations on next-generation supercomputers ...

Quantum computing

Researchers demonstrate promising method for improving quantum information processing ...

Fingerprints of quantum entanglement ...

Focus on Europe

Karel Luyben appointed Dutch National Coordinator for Open Science ...

Middleware

An OLCF-developed visualization tool offers customization and faster rendering ...

Hardware

Dell EMC next generation converged infrastructure makes data centre modernization even simpler ...

Cray reports 2017 full year and fourth quarter financial results ...

Michael Levine and Ralph Roskies Day proclaimed in Pittsburgh and Allegheny County ...

MACH-2 put into operation at 77 trillion operations/second ...

Applications

CENIC recognizes technology projects to combat California wildfires ...

3D-e-Chem team develops building blocks and recipes for computer-aided drug discovery ...

Researchers find blood pressure drug holds promise for preventing onset of Type 1 diabetes ...

NCSA allocates over $2.4 million in new Blue Waters supercomputer awards to Illinois researchers ...

NCSA researchers create one of the most reliable tools for long-term crop prediction in the U.S. Corn Belt ...

Embracing complexity in biological systems ...

Particle interactions calculated on Titan support the search for new physics discoveries ...

GM revs up diesel combustion modeling on Titan supercomputer ...

NEC and Tohoku University succeed in AI-based new material development ...

Physics data processing at NERSC dramatically cuts reconstruction time ...

Advanced computing and water management at the AAAS Meeting 2018 ...

Neural networks everywhere ...

Supermassive black hole model predicts characteristic light signals at cusp of collision ...

New turbulent transport modelling shows multiscale fluctuations in heated plasma ...

TACC and DOD engage in four-year transformational design project ...

The Cloud

Atos signs key contract with the European Space Agency to enable new services with satellite data ...

Oracle buys Zenedge ...

NEC contributes to ecosystem for enhancing virtualized network orchestration ...