cheminformatics

Feature preview: integrated searching within apps

metasearch_collageCurrently 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 →

Model building, genetic algorithms and the SAR Table app

sartable_model1Recent efforts on the subject of model building are getting close to fruition. As mentioned a few months back when I presented a CINF webinar, the SAR Table app has a not-yet-released feature which allows the current set of structures and their activities (“responses”) to be packed off to a webservice, which proceeds to construct a model based on structural features, then predicts values for any structures that don’t have values for that particular property. Continue reading →

TB Mobile coming to an Android near you

The TB Mobile app is soon going to have an Android version too. Originally released for iOS (October 2012), work began on the Android version not long after. The user interface of the two apps is essentially the same, with a few minor stylistic differences on account of it being a different platform.

The two screenshots to the right suggest that the app is almost feature complete, which is indeed the case. There remains only some peripheral functionality, followed of course by testing and a general going-over to tighten up the look’n’feel.

When it’s ready, the app will be released on Google Play, and be freely available. It will run on pretty much any Android device, as it is compiled against the 2.3.4 version of the operating system, and adapts to a variety of form factors.

ChemSpider Mobile app goes both ways: now includes Android

The ChemSpider Mobile app is now available for Android, and can be downloaded for free on Google Play. It should work well on just about any Android-based phone or tablet that has access to Google’s storefront, and it is built against a version of the operating system (2.3.3) that not only includes most official Android devices, but also can potentially be adapted to run on other platforms, such as Amazon Kindle of BlackBerry 10. Continue reading →

CINF webinar ‘Practical cheminformatics workflows with mobile apps’ now available

Check out the webinar now on YouTube. The talk consists of me doing a brief introduction to mobile chemistry apps, then going through a fictional, yet realistic, workflow example that involves searching for new tuberculosis drug candidates. The workflow includes a tour through several of the apps that I’ve created, or had a hand in creating. But enough spoilers, watch the video whenever you’re ready.

CINF webinar: sneak preview

Next week I will be presenting a webinar, organised by ACS CINF (American Chemical Society, Chemical Information division). The title is Practical cheminformatics workflows with mobile apps, so if you have any interest in finding out where the state of the art is at, put aside thirty minutes and tune in.

The graphic shown on the right is a snippet from the upcoming presentation. It’s taken from the latest version of the SAR Table app, which introduces the ability to interface with a webservice that builds a structure-activity model based on available activity data, and predicts the missing values, which are shown as colour-coded half-squares. It’s still experimental, but it will be making an appearance in the workflow example next week.