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.
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.
As of soon, the MolPrime app for Android will come with a built-in beginner tutorial, which basically forces you to draw caffeine from scratch. You can watch a playthrough on YouTube, and if you have an Android device, you should be able to check it out for yourself soon. Continue reading
The Mobile Molecular DataSheet (MMDS) app has provided the ability to draw chemical reactions for some time now. Soon it will be possible to output them as multistep sequences, rather than discrete units. Continue reading
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.