MolPrime for Android and sharing on the web

The most recent version version of MolPrime for Android v1.0.3 adds the ability to share structures on the open web. The Android port of MolPrime was originally released as a technology proof of concept, a work in progress to show that the core functionality of chemical structure drawing has been successfully ported to the other popular mobile platform. Now with the ability to share structures, the free app now starts to take on the role of a useful workflow productivity tool. 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.

SPRESImobile 2.0 now available: full reaction searching

The SPRESImobile app provides access to InfoChem‘s SPRESI database. It runs on Apple iOS devices (iPhones, iPods and iPads) and is free on the iTunes AppStore. The latest version extends the search capabilities to include searching by reaction: various types of exact, substructure and similarity searches can be performed. Furthermore, it is now possible for existing customers of SPRESI to provide their user credentials within the app, which unlocks the entirety of the database content, rather than the default curated ChemReact subset that is made available to all.

Continue reading →

OSDD Malaria now aggregated by Open Drug Discovery Teams

There’s more than one place to go for information about rare and neglected diseases, which is one of the main reasons we started building the Open Drug Discovery Teams project. An additional source has been added to the Malaria topic: @OSDDMalaria.

This is a Twitter feed compiled by Open Source Drug Discovery, which emits links to current and useful information about efforts to combat malaria. The kinds of information made available from this stream are ideally suited to what we’re trying to collect, and so the links are now polled and assimilated into our aggregated content.

Keep an eye on the Pistoia Alliance

Anyone who works with software for life sciences R&D has probably heard of the Pistoia Alliance, which counts among its members most of the large pharmaceutical companies. The organisation has lately been working on an app strategy, to help both vendors and customers design and build mobile apps and accompanying cloud-based services to make them more useful and more accessible to their customer base. And conversely making it easier for customers to help guide the way these products are built, in order to solve real problems. The strategy includes the creation of an enterprise app store, which provides an alternative way to deliver apps. Continue reading →