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:

Chemical structure diagrams, reactions, and data: Anytime, anywhere
3:10pm, Sunday 19 August 2012
Mobile Devices, Augmented Reality, and the Mobile Classroom
Division of Chemical Education

Abstract: The creation of chemistry-aware mobile apps presents a significant opportunity to enhance chemical education. Tablets and mobile phones introduce a level of convenience that makes them all but omnipresent. Access to chemistry-oriented learning material is of significant value, and taking it one step further involves providing content-creation capabilities. Being able to create, view, send and receive chemical data, and use it to interact with educational or reference services, can make these devices into powerful interactive learning tools. This presentation will focus on the state of the art for mobile apps for chemistry, and their use in an educational context.

Mobile chemistry apps participating in the open science revolution
11:00am, Monday 20 August 2012
Open Notebook Science/Open Chemistry/Electronic Lab Notebook
Division of Chemical Information

Abstract: Practicing open science is a relatively new idea that has been facilitated by universal access to internet technologies. It has been motivated by the popularity of social media, the evolution of open protocols, and the increasing demand for transparency and unrestricted flow of knowledge. Open science is a comfortable fit with technologies that are designed for creating and consuming information using open formats and open platforms. Such activities are increasingly being performed using mobile devices. This presentation will describe the state of the art with regard to creating chemical information and sharing it openly. Established apps such as the Mobile Molecular DataSheet (MMDS), MolSync, SAR Table, Reaction101, Yield101 and Open Drug Discovery Teams (ODDT) will be described, in the context of how they can be used to participate in the open science revolution.

Both of these abstracts were written in a bit of a rush, on account of them being due before I even hit the airport to head off the last meeting in San Diego, but needless to say both talks will be packed full of the latest developments from Molecular Materials Informatics in the intervening half year, plus extra material that didn’t fit into the last one, and the mandatory speculation on what’s likely to be coming up next.


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