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.
mobile devices
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.
Molecular drawing tutorial for Android MolPrime
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
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
MolPrime for Android now on Google Play
As of now, version 1.0 of MolPrime for Android is available on Google Play. It’s a free app, so if you have an Android device running on operating system 2.3 or later, you can check it out at your leisure. Continue reading
Presentations from ACS Philadelphia
The 2012 Autumn American Chemical Society meeting is now wrapped up, and I’m back in the office sorting through a prioritised to-do list. I presented two talks, both of which are now available on slideshare. Continue reading
MolPrime for Android: getting close
The Android port of MolPrime is getting very close to being ready for a 1.0 release. The port from iOS (Objective C) to Android (Java) has been underway for some weeks now, and most of the functionality is fully operational. Continue reading
MolPrime+ can now calculate distributions for mass spectroscopy
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
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
Cheminformatics 2.0 