The 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
mobile devices
The Pistoia App Catalog, and why we need it
The 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
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
The 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!
Scaffold searching using the SAR Table app
The third app to implement a front end for the new general search capabilities is SAR Table. This one works a bit differently, because instead of offering the standard name/structure/substructure/similarity quartet, it offers a fifth type: searching by scaffold template. Continue reading
SAR Table adding template creation from the matrix [view]
The SAR Table app is going through some major improvements at the moment. Earlier this year, the matrix view feature was introduced, which allows two properties (e.g. scaffold, R-groups) to be plotted against each other in a grid, with one or more properties represented with colour coding for easy recognition, such as shown on the top right. Continue reading
Open & green: recent developments
2013 has gotten off to a great start in general, but particularly so for two free apps. After we published an article about using apps for green solvent selection in the American Chemical Society’s new green-themed journal, the ACS picked up the news and released it as an entry for their weekly PressPac. We’re very optimistic that this will help get the word out, and if anyone wants more information for a followup article, we’re all over that.
There has also been an increasing amount of interest in the Open Drug Discovery Teams (ODDT) project, and we’ve just added 3 more topics in the last few days, Rare Disease Report, Fibromuscular Dysplasia and iCancer. Continue reading
Structure-property calculation with MMDS
Version 1.4.1 of the Mobile Molecular DataSheet (MMDS) has just been submitted to the iTunes AppStore, and its notable new feature is the ability to select a datasheet and calculate structure-based properties. A new column is created for each selected property, and the calculation feature is applied to each row. The available properties currently include molecular weight/formula, log P, molar refractivity and topological polar surface area. The functionality is provided by the molsync.com webservice. Continue reading
Feature preview: integrated searching within apps
Currently there’s a new feature in the works that’s going to make searching for compounds more convenient. The internal name is “MetaSearch”, because it’s a webservice that layers itself on top of existing search engines, and pulls together the best content from each of them and does a variety of additional processing.
As can be seen from the collage to the right, the new feature will first be made available in the Mobile Molecular DataSheet app for iOS, and will appear in the version 1.4 release. Continue reading
Yield101 gets an overhaul: sharing schemes on the web
It’s been awhile, but we’ve finally pushed out new versions of Reaction101 and Yield101, both now upgraded to version 1.1. Apart from a general update with all the improvements/bug fixes in the underlying libraries, the major additions are the ability to share reaction schemes on the web, and the choice of sketchers to use. Continue reading
Cheminformatics 2.0 