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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


Resources Suppliers' directory

Inside view

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


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

ADVERTISING TEAM Advertising sales Darren Ebbs Tel: +44 (0)1223 275 465 Fax: +44 (0)1223 213 385 l @scwmagazine

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CORPORATE TEAM Chairman and publisher Dr Tom Wilkie Publishing director Warren Clark Web

SUBSCRIPTIONS:Free registration is available to qualifying individuals. Register online at www.scientific- 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, 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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