SAR Table prediction of empty matrix cells

matrixpred2The next version of the SAR Table app is going to be accompanied by quite a few enhancements, one of them being the ability to use a previously built model to come up with predictions for empty cells in the matrix view. Continue reading


SAR Table: colour coded activities for lookups

sartable_lookupThe SAR Table app is undergoing a number of enhancements to make it more suited for planning new compounds based on existing structure-activity relationships. A lot of this has to do with property prediction, model building and scaffold searching of public databases. One of the features slated for the next update is a bit more down to earth: presenting a indication of activities when selecting scaffolds or substituents for reuse. Continue reading

The Pistoia App Catalog, and why we need it

pistoia_app2The Pistoia Alliance‘s App Strategy, which is soon going to open the doors on its first offering (phase 1), is initially intended to solve one of the gnawing problems faced by vendors of mobile apps that are not targeted at the entire consumer internet market: the near impossibility of contacting users.

Not that people should be spammed for the rest of their lives just because they downloaded an app, but the mechanisms that the public appstores provide for users to safely initiate a dialog are essentially limited to the comments. Continue reading

More model building: log P, melting point, and beyond

modelbuilderTo enhance the capabilities of apps, one of the main side projects that I’ve been working on in between other major distractions is a framework for building and applying models that correlate chemical structure with physical properties or biological activities. The ability to apply a model, and even better to build one then make use of it, has been introduced to the SAR Table app. The underlying machinery for that particular feature is not very friendly toward larger datasets (where large means more than about a hundred compounds in this context), but there has been considerable progress in that regard, which happened to involve creating a more conventional desktop user interface, shown above. Continue reading

Pistoia App Catalog: close to ready


The Pistoia Alliance App Strategy is getting quite close to releasing its first public-facing result. Phase 1 of the strategy involves deploying a catalog, which serves as a community-focused collection of curated apps that are designed for use in life sciences R&D. The snapshot on the right shows two portals into the app catalog: the top part shows apps that are applicable to an iPad, and the bttom part for an Android-based device. Continue reading

Green Solvents now sponsored by the Royal Society of Chemistry

greensolv110The latest version of Green Solvents (1.1) is now available on the AppStore. The first thing you’re likely to notice is that the banner advertising is gone. Take a closer look, and you’ll notice the acknowledgment that the app is now sponsored by the Royal Society of Chemistry. The Green Solvents app has been tied in with ChemSpider references from the outset. Given that the Royal Society of Chemistry owns ChemSpider, has a long standing interest in Green Chemistry, and an increasing role in the burgeoning ecosystem of mobile apps for chemistry, this is a natural progression.

If you have an iPhone, iPod or iPad, check out the Green Solvents app: it’s free, and it couldn’t be any simpler to use. And stay tuned for further announcements, there are more on the way!