Redefining Cheminformatics with Intuitive Collaborative Mobile Apps

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.

Figure 1

Interaction chart showing app capabilities for sharing data using networked services.

Figure 2

Interaction chart showing apps which can communicate directly by passing data using interprocess communication.

Figure 3

Use of MMDS to share collections of structure/activity data between two colleagues, one using desktop software, and the other using a mobile device.

Figure 4

Use of four apps to compile an inventory of solvents: MMDS, Green Solvents, ChemSpider Mobile and Mobile Reagents.

Figure 5

Drawing of chemical reaction diagrams using Reaction101, sharing with Yield101 to create quantitative schemes, and using MMDS to gather reactions into a collection.

Figure 6

The SAR Table app is used to provide structure and activity data for an original or existing series, which can be used to generate publication quality graphics, to feed into a cheminformatics workflow, or exchange data with other apps.

Figure 7

Invocation of the Open Notebook Science melting point calculation service, and viewing of the results.

Figure 8

The role of MolSync, as the intermediary app, making remote content stored on Dropbox available to other apps via interprocess communication.