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De-risking Drug Discovery with the use of cloud computing

Molplex Ltd, a UK-based SME, has announced the launch of its pilot study “Clouds Against Disease” -- a powerful computing application for speeding up the discovery of new drugs. The application leverages large computing resources using the EU-funded VENUS-C cloud infrastructure (www.venus-c.eu). Molplex optimisation engine Optiplex has been deployed on the Microsoft’s Azure cloud and the Barcelona Supercomputing Center (BSC) cloud using the VENUS-C APIs. Molplex Optiplex engine optimises the properties of new drugs in order to reduce side effects and minimise toxicity levels in the human body.
Molplex COO Vladimir Sykora commented “VENUS-C has enabled us to leverage large computing resources at low cost, providing the computing power needed to carry out large numerical optimisation tasks. These optimisation tasks enable us to find the right chemical compounds to treat serious diseases with minimal side effects and higher potency – all done virtually in the cloud. In this way, our internal and partnered drug discovery projects have a much higher chance of succeeding in the clinic”.
An early adopter of the VENUS-C Platform
Andrea Manieri from Engineering Italy, the coordinator of the VENUS-C project commented “Molplex was an early adopter of the VENUS-C platform. They have helped us improve the platform based on real world requirements while they exploited our experts and resources to speed-up the migration to the cloud. It is a win-win story that we are proud to highlight.”
A UK Perspective
“The launch of the Molplex ‘Clouds Against Disease’ pilot study shows how the innovations at the heart of the European e-Science community can be brought to bear on commercial premises, providing quick access to large scale compute resource via a well-defined, standards based interface. This is very much the future of high performance computing for science and business. Capitalising on the research infrastructure investments made to enable such breakthroughs in science and discovery”, said Ian Osborne, Director Cloud and Government IT, ICT KTN.

VENUS-C adopts a user-centric approach to cloud computing with over 20 user groups from research and small businesses. The aim is to develop, test and deploy an industry-quality cloud computing service underpinned by Windows Azure and Microsoft European data centres, the Engineering data centre, the Royal Institute of Technology (KTH, Sweden) and the Barcelona Supercomputing Center (BSC, Spain). All open-source components can be downloaded from the VENUS-C website (www.venus-c.eu. The downloadable packages have been released under Apache 2.0 unless otherwise stated. User groups come from disciplines as diverse as architecture and civil engineering, biology and biomedical research, civil protection and emergencies, astrophysics, healthcare, mathematics, social media assessment, aerospace engineering and marine biodiversity data.
Dr. Vladimir J. Sykora, Molplex Ltd, manages the development of software technologies for drug discovery, covering the whole design–synthesis–screening cycle of pharmaceutical research. He has worked in various biotechnology companies and institutions, including Morphochem AG, Cyprotex Ltd and the Northern Institute for Cancer Research, places where he has championed the concept of Information–Based Drug Discovery, a highly optimised approach to drug research.

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