Mobile chemistry, collaboration and the future of pharmaceutical research

I don’t often weigh in on the grandiose topic of the future of the pharmaceutical industry, partly because my closest experience with the subject is based on designing software to help other chemists with drug discovery: this gives me a great detail view of some of the trees, but as far as the forest is concerned, that has to be covered by reading news and discussions with friends and colleagues. But it doesn’t take a seer to figure out that the pharmaceutical industry is trying to reinvent itself, with increasingly radical (or desperate) attempts to find a way to comfortably survive, if not actually return to the boom times of decades past.

A recent blog by Sean Ekins about the virtualisation of R&D mentions some of the trends towards breaking down the monolithic practices that were so successful in the past, and putting them back together out of myriad alliances between contractors, academia, government and of course the pharma companies themselves. My professional interest in this redesign is of course software: in order to permit these disparate research interests to collaborate successfully from all around the globe, we’re all going to need lots of software. And not the old kind that your IT guy installs on the locked down computer at your desk, which you use to show your boss what you’ve been working on when he walks down the corridor to see what you’ve been up to.

It certainly looks like the future of drug discovery is going to be modular and collaborative, rather than hierarchical and monolithic. Some of the software needed for this new model has already been written, some of it hasn’t even been thought of yet, and a lot of it hasn’t advanced far enough to reach its full potential.

When I founded Molecular Materials Informatics at the beginning of 2010, the goal of the company may have seemed a bit vague, while the initial products focused exclusively on solving a single problem: bringing chemical data content-creation capabilities to mobile devices, such as phones and tablets. The timing was right, because creating a user interface allowing chemists to draw structures and reactions, intermixed with data, is a major technical challenge when the device is the size of a pocket protector.

The ability to draw chemical structures on a BlackBerry/iPhone/iPad is not quite sufficient to rescue pharma from impending patent-expiry doom. Nobody would be that naive. However, it is a significant part of the big picture. Work habits are changing. Managing data is becoming much more of a key ingredient of success: there is more of it, and changing work patterns necessitate much more sharing, with many more coworkers. Gone are the days when Friday’s group meeting presentation, and maybe some photocopied papers to read on the train, were sufficient. People can theoretically work under enormously diverse circumstances, and access to data is key for each of them, as is the ability to make it available to others. The best ideas, and the best work, is not always done at a desk. Ideas more appropriate to desk-time can happen while working in the lab, surrounded by glassware and ingredients; or they can happen on the commute, or at an airport, or while attending a conference, or during the adverts of a TV show, or, dare I say it, while on vacation.

With this basic premise in mind, “appifying” or “mobilising” commonly used cheminformatics and lab notebook functionality makes perfect sense, and Molecular Materials Informatics has released a number of products that have made a lot of progress toward this goal. The next logical step is to go all out on facilitating collaboration and data sharing. The original Mobile Molecular DataSheet app started out with the ability to exchange data by email, acquire chemical data from the internet, send queries to webservices, and an increasing variety of ways to pass data back and forth. Much more recently the MolSync project facilitates interaction with cloud-hosted data, currently providing access to Dropbox files (with plans for more): chemical data can be synchronised to the device, shared with coworkers, and even shared publicly, and fed into social networking streams.

All of this is part of a larger strategy to make sure that people can do the maximum amount of virtual chemistry possible, wherever they happen to be, with whatever electronic devices they happen to have with them. Whether it be using a phone to query a chemical database; starting a long calculation on a cloud-based server; drawing the structure of an interesting lead compound while at a conference, and sending it colleagues back at the HQ; receiving updates of recently tested drug candidates while on the road; checking a collaborative document for recent changes; predicting properties for a modification to a lead compound that sprang to mind while taking a shower…

These workflow approaches are all feasible right now. We have the hardware – probably quite literally – what you have in your pocket combined with the computing hardware sitting in the office is already sufficient to make it all happen. It’s the software that needs to catch up.

We’re working on it.


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