MolPrime+ can now calculate distributions for mass spectroscopy

Calculating a mass distribution.

A new feature has been added to the MolPrime+ app’s property calculation panel: the calculation of an isotopic mass distribution for the structure, which can be used to help interpret mass spectroscopy results. Continue reading

Advertisements

Open Drug Discovery Teams app getting a “news ticker”

The next version of ODDT (0.9.5) has been submitted to the AppStore, and should be available within a week or so. The most noticeable addition is that the main screen how shows a ticker along the bottom, which cycles through recently endorsed factoids throughout the whole topic selection. Also the scrolling behaviour has changed: the topic panels now always scroll left-to-right regardless of device orientation. A new topic has been added – Global Genes – and there are some internal improvements to help ensure that user contributions via Twitter are picked up in a more timely manner. Continue reading

A new publication and two ACS talks

A paper has recently emerged in Molecular Informatics, which Sean Ekins, Antony Williams and myself put together earlier this year, entitled Redefining Cheminformatics with Intuitive Collaborative Mobile Apps. It is currently available as an early access preview, and also happens to be open access, so if you have any interest in how mobile apps can and do fit together in a cheminformatics workflow, go download it now.

The abstract:

The proliferation of mobile devices such as smartphones and tablet computers has recently been extended to include a growing ecosystem of increasingly sophisticated chemistry software packages, commonly known as apps. The capabilities that these apps can offer to the practicing chemist are approaching those of conventional desktop-based software, but apps tend to be focused on a relatively small range of tasks. To overcome this, chemistry apps must be able to seamlessly transfer data to other apps, and through the network to other devices, as well as to other platforms, such as desktops and servers, using documented file formats and protocols whenever possible. This article describes the development and state of the art with regard to chemistry-aware apps that make use of facile data interchange, and some of the scenarios in which these apps can be inserted into a chemical information workflow to increase productivity. A selection of contemporary apps is used to demonstrate their relevance to pharmaceutical research. Mobile apps represent a novel approach for delivery of cheminformatics tools to chemists and other scientists, and indications suggest that mobile devices represent a disruptive technology for drug discovery, as they have been to many other industries.

If you are attending the American Chemical Society meeting in Philadelphia next month, or know somebody who is, you might be interested in either or both of my talks. The first one is on the Sunday, in the Chemical Education division; the second one is on Monday, in Chemical Information: Continue reading

Say hello to Android!

Preview of MolPrime for Android, main screen

As the screen capture to the right suggests, Molecular Materials Informatics has gotten out the sonic screwdriver and started porting mobile chemistry tools to the Android platform. Work has begun on porting MolPrime – currently only available for iOS – to Android. Before any Android users get too excited, though, this is just an early preview – it doesn’t do much, and there is no estimated completion time as yet. But if you keep reading this blog, you will get regular progress updates. Continue reading

Approved Drugs gets more fields: targets and synonyms

The Approved Drugs app has a new version awaiting review on the AppStore which adds drug targets and synonyms. The target codes have been integrated from the supplementary information of a recent Nature paper describing the prediction of side-effect targets (Lounkine, Keiser, et al), and provide data for 500 or so of the entries. Synonyms have been obtained by using the ChemSpider API, combined with some automated filters and manual verification to restrict the list to common trade names. Continue reading