cheminformatics

Creating Microsoft Word documents with vector drawings of structures

The latest piece of technology from Molecular Materials Informatics provides the ability to convert a datasheet into a Microsoft Word document, in which all the structures and reactions are rendered as vector graphics. This capability will be made available to some of the mobile apps, such as MMDS, but there’s no need to wait for AppStore approval, because you can see it at work right now via the web demo software hosted on molsync.com:


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Collection of common reactions

Anyone who has used Reaction101 or Yield101 will know that these apps have access to a collection of common reactions that can be used as a helpful reference, or as a starting point for drawing new reaction schemes. The reaction data has received a bit of an overhaul and cleanup, and is now also viewable online. Follow the link to see the reactions organised into categories, which can be browsed, rendered and downloaded in a variety of different cheminformatics and graphics formats.

Mobile chemistry: coming of age

A review has recently been published in Drug Discovery Today, for which I have the honour of being one of the co-authors. The primary instigators are Antony Williams and Sean Ekins. The review is a 12 page tour through some of the highlights of mobile chemistry software. The subject is evolving very rapidly, though – in the months since the manuscript was originally submitted, there have been a number of new developments, e.g. MolSync, ChemSpider Mobile, Reagents… it’s almost time for another review!

Mobile chemistry, collaboration and the future of pharmaceutical research

I don’t often weigh in on the grandiose topic of the future of the pharmaceutical industry, partly because my closest experience with the subject is based on designing software to help other chemists with drug discovery: this gives me a great detail view of some of the trees, but as far as the forest is concerned, that has to be covered by reading news and discussions with friends and colleagues. But it doesn’t take a seer to figure out that the pharmaceutical industry is trying to reinvent itself, with increasingly radical (or desperate) attempts to find a way to comfortably survive, if not actually return to the boom times of decades past.

A recent blog by Sean Ekins about the virtualisation of R&D mentions some of the trends towards breaking down the monolithic practices that were so successful in the past, and putting them back together out of myriad alliances between contractors, academia, government and of course the pharma companies themselves. My professional interest in this redesign is of course software: in order to permit these disparate research interests to collaborate successfully from all around the globe, we’re all going to need lots of software. And not the old kind that your IT guy installs on the locked down computer at your desk, which you use to show your boss what you’ve been working on when he walks down the corridor to see what you’ve been up to. Continue reading →