Things have been a little quiet on this blog lately, as well as the Molecular Materials Informatics website, and indeed in the secret laboratory: and there is a perfectly good explanation for that – I’ve been away. For the last few months I’ve been quietly roosting in San Francisco, working on an interesting and exciting project at the bay area HQ of Collaborative Drug Discovery. Not wanting to put out any spoilers, but the beans will be spilled very soon via PeerJ, which should be releasing a paper with my name on it very soon indeed.

I left San Francisco a couple of weeks ago, which unfortunately means I didn’t get to attend the ACS meeting that many of you are heading towards right about now, but there is a perfectly good explanation for that, too: at the end of last month, I turned 40, and decided to celebrate this milestone by returning to my home country of New Zealand, which I have not been back to for a long time. It was a delightful trip, albeit too short: after having been away from my normal home (in Montreal) for more than 4 months, the things-to-do list was piling up quite high, as it tends to do. Continue reading →

If somebody were to start reading up on the exploits of current day pharmaceutical companies, one might get the impression that the industry got blindsided by calamities such as patent cliffs and the end of the blockbuster model, failed entirely to prepare for it, and lashed out incompetently in various disastrous, knee-jerk ways. But that’s not how it looked from my vantagepoint. Continue reading →

Like most people in the tech industry, I’ve always liked Google. From the moment I typed my first search query into the no-nonsense search page, they’ve been able to do no wrong: I like everything they do, how they do it, and why they do it. Their services are so reliable and useful it’s very difficult not to think of as being an integral and always-available part of the infrastructure of modern life, like electricity or banks. I do, however, read quite a lot of technology news, and various bloggers and pundits always seem to eventually get to the point where relying on Google burns them – sometimes pretty badly, in the major livelihood compromising sense – and they have to scramble to reorganise.

I got my turn a couple of days ago. Continue reading →

In a few days I’m heading out to the Old World, specifically for the purpose of presenting a tutorial about using mobile apps + cloud computing in a cheminformatics workflow. The conference is called Semantic, Social, and Mobile Applications
for Bioinformatics and Biomedical Laboratories, and is hosted by NETTAB (Network Tools and Applications in Biology) and held in Venice, Italy. This will be my first time I’ll see the Mediterranean, so this is all rather exciting!

The source material for my subject is covered in two recent blogs (1 and 2). The presentation is rather long, and based on all new material…

The SAR Table app provides some quite sophisticated property analysis features, which are predicted on the assignment of schemes to property-type fields. This allows not only colour-coding of activities, but it also provides the information that algorithms need to transform the property into a normalised, linear space (e.g. log units for activity values given in concentration). Continue reading →

The latest feature to be added into the Open Drug Discovery Teams (ODDT) prototype is integration with tweeted links from ChemSpider. As can be seen on the picture to the right, the top-listed factoid has an inline picture of the molecular structure of epinephrine. The actual link itself goes to the ChemSpider page for that structure.

Continue reading →

Now is as good a time as any to put in my $0.02 worth on the scientific publishing industry. As someone who has needed to access journals while being inside the great academic library firewall, and outside of it, I have a well developed appreciation of the difference between the haves and the have-nots. As is obvious to anyone who has used the internet lately, the traditional business model of scientific journal publishers is functionally obsolete, since the most important value proposition – physically applying ink to paper and putting a postage stamp on the final product – is now an optional luxury that most readers could easily live without. Continue reading →

Ever had an idle moment where you just want to entertain yourself with a mindlessly simple game, but still want to stay in the chemistry zone and keep focused on staring at molecules? Well very soon you will be able to: the version of Green Solvents that has just been submitted to the App Store has a built-in mini-game!

Continue reading →

Watch this space if you have an iPhone/iPad, and care about which solvents are “greener” than others: a new app called Green Solvents has been submitted to the AppStore. The app is free/ad supported, and very simple: it lists solvents defined by the ACS Green Chemistry Initiative, with their environmental effects ratings.

The story behind this app is a triumph of social networking: it started with Sean Ekins posting a tweet, and a few days later, a new app was sitting on the iTunes AppStore waiting for review. More details coming soon!

There is now a wiki site devoted entirely to mobile apps of various different styles and flavours, for science in general and in chemistry in particular.