laboratory informatics


Are apps the future of informatics?


Sean Ekins from Collaborative Drug Discovery explains to


Robert Roe how science apps can be


used for cheminformatics workflows


D


elegates attending the SLAS2014 Conference in San Diego California from 18 to 22 January were able to download a conference app – available


free from the iTunes store and Google Play – to keep them updated on the conference programme and to build their own itinerary. Many large events offer similar apps for users of smart phones or tablet computers. But one of the speakers at SLAS2014, Dr Sean Ekins from Collaborative Drug Discovery (CDD), believes that the appliance of apps to science more generally will bring ‘a third computing revolution’ to the laboratory. Ekins’ presentation was the culmination


of three years’ work focusing on mobile applications and how they can be employed by chemists but, although his talk was entitled ‘Cheminformatics workflows using mobile apps for drug discovery’, he believes apps have a wider application to scientists in other disciplines. ‘Te amount of science apps and their functionality is increasing all the time’, he told Scientific Computing World. Among the chemistry-based apps already available are the ability to search for structures, view 3D structures, reaction equations, stoichiometry, green chemistry, model building, find reference data, look up educational materials, and share data. Ekins said: ‘Now we have something mobile,


we can go into new situations entirely with these devices; we can do work in a whole different way. I think what we are seeing is exponential growth in apps – and why shouldn’t we see the same growth in science apps?’ He hopes his talk will get people thinking about


10 SCIENTIFIC COMPUTING WORLD


THE KEY TO HOW THIS TECHNOLOGY CAN ACCOMPLISH MORE COMPLEX PROCEDURES IS APP-TO-APP COMMUNICATION


their own workflows and how they could be streamlined or improved by using phones or tablet devices. Te key to how this technology can


accomplish more complex procedures is app-to-app communication. Ekins explained: ‘Data has to flow from one app to another in some way. Apps can be used in the interchange of data and can be used in the workflow to increase productivity.’ Ekins,


who has a background in computational chemistry, has collaborated on many of these apps with Alex Clark, president at Molecular Materials Informatics, and Anthony Williams, VP strategic development and head of cheminformatics at the Royal Society of Chemistry. Clark in particular has worked on the


development of a Chemspider app where a structure is drawn in the Chemspider app and can then be downloaded and opened in Mobile Molecular datasheet (MMDS) app where the molecular structure can be viewed as a scratch sheet. Using the molecular structure obtained from MMDS, a substructure search can be completed using the core scaffold to produce a new datasheet in the ChEBI app. Te results from the search can be opened in a SAR table app which provides information on


@scwmagazine l www.scientific-computing.com


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