What's the next step to "solve" cheminformatics? Making it mobile?

news · 6 years ago
by Krisztián Niesz
When the first cellular phone considered as a “smart phone” with PDA (personal digital assistant) functions designed by IBM hit the market in 1994 probably no too many people expected that by 2012 smart phones will be a global trend. And yet, within two decades we have reached a stage where, according to a recent survey based on the US market, ~ 50% of the cellular phones are smart phones and this number is further to increase rapidly in the following years.[1] The careful predictions from the research firm Gartner says it will even reach 80% by 2015![2] Correspondingly, there is a significant increase in the shipment of other mobile devices (e.g. tablets) as well as an exponential boom in the supporting mobile applications too, so overall it is not surprising to say that the PCs are seem to be losing the battle for the most common internet access device title.

ChemAxon’s chemicalize.org application running on Android

ChemAxon’s chemicalize.org application running on Android

Mobile Apps had to go a long way from the very early features of the “Simon Personal Communicator”, which covered sending and receiving emails, text messages, facsimiles to reach current, more sophisticated ones, and the road included several stages. One of the most significant milestones was the introduction of the App Store (500 apps were present at launch) for the iPhone and iPod Touch in 2008.[3] The success of the App Store encouraged other smartphone providers to launch their own app stores (Android Market from Google, Blackberry App World, Ovi Store from Nokia, Samsung Apps, etc.), and by 2010 (within only 2 years!) the total mobile app market value has reached over 2 billion US dollars, and obviously not counting here the tons of those free applications all of us are having on our devices at home. Who wouldn’t know applications like Angry Birds, Weather, USA Today or LiveScore? Just to name a few. And this market value has increased further to over 5 billion US dollars just for App Store within the last 2 years. Although the currently available mobile applications are extremely popular, I’d say most of them are still under the box of ‘personal entertainment’, and we are just touching the surface of enormous possibilities waiting to be harnessed. However, the currently emerging technologies of social media, mobile, cloud and big data suggest that the mobile devices together with customized applications will, without doubt, revolutionize society and the business world and there is only a short way to go to see them in workplaces as capital equipment. So, it’s our job and responsibility too, as software developers, to support these devices and create scientific tools available for researchers worldwide to use. And things are finally happening! For example, just a couple of years ago there were no real chemistry related applications out there, and today there are dozens of apps supporting structure drawing, analytics, visualization, structure-based physico-chemical property calculations, lab notebooks, information delivery and data sharing, enough to carry out multistep medicinal chemistry workflows, as shown nicely by Alex Clark.[4] Some of the most well-known and widely-used mobile chemistry applications are collected on http://www.scimobileapps.com by two acknowledged scientists, Antony Williams and Sean Ekins, however, it is hard to imagine this as a complete list, because it would be really hard to keep track on everything what’s out there including paid or open source software. So, there is definitely an improvement in the transition process towards supporting mobile devices, but there are several existing problems too. One of the major ones is the hardware. It has certain limitations. Namely, the memory of the device, as of now, does not allow computationally exhausting modeling processes to be run on them. Furthermore, the battery can go down pretty quickly when heavily used or the quality of the network can make a huge mark on the speed of the process. While these issues are under constant attention and researchers from multidisciplinary fields are working on to solve them, the one, which will stick with us forever, is the size of the touch screen. So, the most important questions, I think, that cheminformatics software developers should ask over and over again: If you had a superfast and long-life mobile phone would you ever use it to do quality work or would you always, regardless of other technical parameters, feel more comfortable behind your supersized monitor? In my opinion, being mobile while working is worth the hassle, however, not only we are not the same, but our work environment is different too and there are areas where this concept cannot stand on stable grounds. Maybe if the question was re-phrased a little bit to: Are there any sectors in the chemical industry that are suffering from the necessity of earthbound infrastructure and screaming for mobility options? For example, I can see huge potential markets for such applications in remote education or field research, where information gathering and analysis can be far away from laboratories (think about geological and compositional exploration of remote oil and gas fields), but these are probably just a couple of existing examples. Not only is our job to develop the software but also to explore the areas that needs the most support! So, gather up, this is a huge possibility and it can be the next biggest step in elevating cheminformatics into a higher level. References: 1 http://en.wikipedia.org/wiki/Smartphone 2 http://www.gartner.com/it/page.jsp?id=1230413 3 “Apple’s rivals battle for iOS scraps as app market sales grow to $2.2 billion”. Appleinsider.com. 2011-02-18. Retrieved 2012-01-05 4 http://www.slideshare.net/aclarkxyz/alex-m-clark-cinf-acs-2012-philadelphia