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Issue 135 April/May 2014 CONTENTS


Laboratory Informatics Pharma's forward motion


Sophia Ktori says the pharmaceutical industry needs new informatics tools if it is to master the age of personalised medicine


Building a smart laboratory


John Trigg sets out the changing demands on laboratories News and products


High-Performance Computing Houston, we have a problem


John Barr looks at some of the issues surrounding the future of data centres


Fair wind of change for integrators


More complex clusters mean more scope for integrators, as Tom Wilkie discovers Running a railway – lessons for supercomputing?


Tom Wilkie finds that this year's ISC programme prompts thoughts about the relevance of railways and art to high-performance computing


Applications Why use modelling software for finance?


Robert Roe finds that high-performance computing is increasingly being used to interpret financial data


Drug discovery with data Sound and science


Jean-Louis Migeot argues that acoustic simulation needs to be an early part of any product design – and that suitable soſtware is available now


Products


Resources Suppliers' directory


Inside view


Reagan Moore argues that policy-based systems are the next stage in the evolution of large-scale data management


EDITORIAL AND ADMINISTRATIVE TEAM Editor Beth Harlen editor.scw@europascience.com


Production editor Tim Gillett Specialist reporters Robert Roe, Siân Harris, Sophia Ktori, John Barr, John Trigg Circulation/readership enquiries Pete Vine subscriptions@europascience.com


ADVERTISING TEAM Advertising sales Darren Ebbs Tel: +44 (0)1223 275 465 Fax: +44 (0)1223 213 385 darren.ebbs@europascience.com


www.scientific-computing.com l @scwmagazine


Advertising production David Houghton Tel: +44 (0)1223 275 474 Fax: +44 (0)1223 213 385 david.houghton@europascience.com


CORPORATE TEAM Chairman and publisher Dr Tom Wilkie Publishing director Warren Clark Web www.scientific-computing.com


SUBSCRIPTIONS:Free registration is available to qualifying individuals. Register online at www.scientific- computing.com Subscriptions £100 a year for six issues to readers outside registration requirements. Single issue £20. Orders to ESL, SCW Circulation, 9 Clifton Court, Cambridge CB1 7BN, UK. Tel: +44 (0)1223 211 170. Fax: +44 (0)1223 213 385. ©2014 Europa Science Ltd. Whilst every care has been taken in the compilation of this


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In the second part of a series on computational chemistry, Siân Harris looks at the role of modelling and high-quality data in the pharmaceutical industry


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Facing up to changing challenges


Intense and complex change is a theme of this issue of the magazine. Te pace of change is being forced by developments in technology, but the changes are more subtle than that – they also reflect entirely distinct changes in the expectations of end-users. Developments from consumer technology


are changing laboratory informatics. But more is being asked of analytical laboratories than in the past. Te data that they generate must be turned into information and then captured as knowledge by the broader organisation. One response is to make the laboratory ‘smart’, and John Trigg gives a flavour of this in his article on page 12. For a more comprehensive introduction to Building a Smart Laboratory, consult our recently published special supplement, www.scientific-computing. com/BASL2014. It provides an introduction to many of the ideas, and is a companion- piece to our Laboratory Informatics Guide www.scientific-computing.com/lig2014, which provides a comprehensive listing of informatics suppliers as well as accounts of ‘hands-on experience’ by other lab managers. In high-performance computing


also, change is complex. Yes, there are new technologies – but the use of high- performance clusters is also changing, sometimes as a result of financial pressures. Tis opens opportunities for integrators – those with expertise in putting commodity components together to create something more than just ‘a bag of bits’, as the article on page 20 explains. Tere is a lot to think about in this issue of Scientific Computing World.


Tom Wilkie Editor-in-chief


magazine, errors or omissions are not the responsibility of the publishers or of the editorial staff. Opinions expressed are not necessarily those of the publishers or editorial staff. All rights reserved. Unless specifically stated, goods or services mentioned are not formally endorsed by Europa Science Ltd, which does not guarantee or endorse or accept any liability for any goods and/or services featured in this publication.


US copies:Scientific Computing World (ISSN 1356-7853/ USPS No 018-753) is published bi-monthly for £100 per year by Europa Science Ltd, and distributed in the USA by DSW, 75 Aberdeen Rd, Emigsville PA 17318-0437. Periodicals postage paid at Emigsville PA. Postmaster: Send address corrections to Scientific Computing World PO Box 437, Emigsville, PA 17318-0437.


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