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Primeur weekly 2017-02-27

Focus

Square Kilometre Array data crunching will require compute power beyond Moore's Law ...

Exascale supercomputing

ADIOS Version 1.11 moves I/O framework from research to production ...

Focus on Europe

Microsoft researcher tapped for opening keynote at ISC 2017 ...

Atos acquires zData, a premier consulting firm with unparalleled expertise in Big Data solutions ...

HPC5 consortium now registered as official Digital Hub with I4MS ...

Middleware

HPE and Red Hat join forces to give customers greater choice for NFV deployments ...

Hardware

Tokyo Tech supercomputer TSUBAME3.0 scheduled to start operating in summer 2017 ...

NASA saves energy and water with new modular supercomputing facility ...

Mellanox sets new DPDK performance record with ConnectX-5 ...

Mellanox introduces world-leading 6WIND-based router and IPsec Indigo platform at unmatched price/performance ...

Mellanox and ECI smash virtual CPE performance barriers with Indigo-based platform ...

ORNL director moving to new post at Battelle ...

DDN ranks no. 1 as HPC storage market leader and top supplier ...

National Science Foundation funds supercomputer cluster at Penn State ...

Applications

Watson Health Medical Imaging Collaborative expands to 24 members; IBM debuts Watson Imaging Clinical Review, the first cognitive imaging offering ...

3D-e-Chem team develops Virtual Machine for computer-aided drug discovery ...

IBM Research is training Watson to identify eye retina abnormalities ...

Lorentz-eScience competition 2018 to issue Call for Applications ...

Learning how to fine-tune nanofabrication ...

Deep Learning predicts hematopoietic stem cell development ...

New algorithm identifies gene transfers between different bacterial species ...

Artificial intelligence in quantum systems, too ...

ExxonMobil sets record on NCSA's Blue Waters supercomputer ...

The Cloud

eww ITandTEL implements high-performance Platform-as-a-Service environment with Red Hat technologies ...

3D-e-Chem team develops Virtual Machine for computer-aided drug discovery


24 Feb 2017 Amsterdam - 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, an open data analytics platform.
Source: Netherlands eScience Center

Back to Table of contents

Primeur weekly 2017-02-27

Focus

Square Kilometre Array data crunching will require compute power beyond Moore's Law ...

Exascale supercomputing

ADIOS Version 1.11 moves I/O framework from research to production ...

Focus on Europe

Microsoft researcher tapped for opening keynote at ISC 2017 ...

Atos acquires zData, a premier consulting firm with unparalleled expertise in Big Data solutions ...

HPC5 consortium now registered as official Digital Hub with I4MS ...

Middleware

HPE and Red Hat join forces to give customers greater choice for NFV deployments ...

Hardware

Tokyo Tech supercomputer TSUBAME3.0 scheduled to start operating in summer 2017 ...

NASA saves energy and water with new modular supercomputing facility ...

Mellanox sets new DPDK performance record with ConnectX-5 ...

Mellanox introduces world-leading 6WIND-based router and IPsec Indigo platform at unmatched price/performance ...

Mellanox and ECI smash virtual CPE performance barriers with Indigo-based platform ...

ORNL director moving to new post at Battelle ...

DDN ranks no. 1 as HPC storage market leader and top supplier ...

National Science Foundation funds supercomputer cluster at Penn State ...

Applications

Watson Health Medical Imaging Collaborative expands to 24 members; IBM debuts Watson Imaging Clinical Review, the first cognitive imaging offering ...

3D-e-Chem team develops Virtual Machine for computer-aided drug discovery ...

IBM Research is training Watson to identify eye retina abnormalities ...

Lorentz-eScience competition 2018 to issue Call for Applications ...

Learning how to fine-tune nanofabrication ...

Deep Learning predicts hematopoietic stem cell development ...

New algorithm identifies gene transfers between different bacterial species ...

Artificial intelligence in quantum systems, too ...

ExxonMobil sets record on NCSA's Blue Waters supercomputer ...

The Cloud

eww ITandTEL implements high-performance Platform-as-a-Service environment with Red Hat technologies ...