Its been a particularly hectic few days here because ..drumroll..I was putting together a blog and a Scimobileapps page for a brand new App. This one is called TB Mobile and came out of the work I have been leading at CDD in collaboration with many other researchers notably those at SRI. One of the little datasets we created as part of the phase I grant related to a list of molecules and their TB targets along with pathway, essentiality and other data. Really we had combined the cheminformatics and bioinformatics data together. As this is one of the goals of the phase II project I had an aim/ deliverable to produce an app that contained this data. It is more like a foot in the water to see what other datasets we could appify. Big thanks to NIAID for the phase II grant which helped to make this freely available to anyone!
So based on the past results obtained through collaboration with Alex Clark at Molecular Materials Informatics, he was the obvious choice to put this together. A huge thank you to him for delivering on time and the app is exactly what I imagined!
So what is in it for someone using it? It is admittedly limited at present to 700 molecules with target data and more from the literature. But what really stimulated the idea to shift the data out of a database on the cloud and into your pocket was the ability to use molecule similarity to infer potential targets. For anyone doing whole cell screening against an organism like TB, you will know all to well that finding an interesting hit is only part of the story because then begins the chance to identify a target or targets and even then this may be a long and unfinished process. So for someone to input their molecule into the app (with content solely residing on your device – so nobody else can see what you are doing a search with) and get some suggestions in a few seconds is pretty close to [insert superlative here]. So obviously its not a perfect approach, its not particularly sophisticated..but it is free, it is accessible and it is here now. I look forward to any feedback.
Now if the funding organisations could do something similar to free up all the legacy (read old) TB data (in vivo and in vitro) perhaps we can stop people rediscovering compounds from the past and maybe also reinvigorate interest in some molecules that are gathering dust. We would be happy to discuss how we could appify such data. Unbelievably this is the first TB related app to our knowledge so I really hope it will stimulate interest in what can be done to raise awareness, make data visible and help researchers.