ODDT progress: alpha test

The Open Drug Discovery Teams project (ODDT) has passed enough early milestones to be considered ready for alpha testing. There are two main prerequisites for this: (1) the back-end server is now live on the open internet, and (2) the app has sufficient features and stability to be considered a minimum viable product.

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Mobile chemistry product roadmap

With the American Chemical Society San Diego meeting coming up next month, and a year’s worth of new products and new features to cram into a 30 minute talk, now is as good a time as any to review some of the upandcoming developments that are on the roadmap for Molecular Materials Informatics.

These projects include some of the improvements that are intended for the near future. This planning ahead is just a snapshot in time, so entries will be added, deleted or reprioritised as necessary. Continue reading

More about ODDT

The previous post mentioned a new project in the works, called ODDT (short for Open Drug Discovery Teams, or anachronistically “Oddity”). This is a project that was not even an idea 3 weeks ago when Sean Ekins started writing out some notes during a conference. In the interim time we got together and drew out a roadmap, built an app, put together some server infrastructure, and pitched the app in front of the Pistoia Dragon’s Den.

The project is currently immature, raw, and very far from finished – but this post covers some of the basics of what it is, and what it will grow into. Continue reading

Working backwards: content creation, communication, consumption

The app ecosystem for mobile devices has, for good reasons, been primarily oriented toward consumption of media content. This is particularly true of Apple’s touchscreen-only iPhones and iPads: these elegant portable computers make for a delightful way to peruse content, as evidenced by wildly popular apps like The Elements or Flipboard. Facile access to internet connectivity makes communication-oriented apps very effective, as witnessed by the number of mobile users of clients for social networks like Twitter and Facebook. Content creation, on the other hand, presents a significant challenge. Creating new data of any kind suffers from the inherent clumsiness of the finger-on-screen user interface paradigm, which makes something as simple as writing an email message somewhat of an inconvenience akin to learning how to touchtype all over again. Continue reading

The unassailable value of cheminformatics

The overall field of computational chemistry/chemical information/computer assisted drug design can be divided up and categorised in any number of different ways, but one partitioning that seems particularly helpful to me is:

  1. using software to attempt to do real science
  2. using software as a glorified book-keeping toolset

The first category – real science – includes various kinds of efforts to model real systems, identify leads, predict properties, calculate binding affinity, etc. The second category – book-keeping – includes graphical presentation, data warehousing and relatively mundane operations, such as searching, performed on a large scale. Continue reading