Melting point prediction for MMDS by way of Open Notebook Science

As described in the UsefulChem blog, the Open Notebook Science WebServices project has been making good use of a collection of high quality, well curated physical property data, in particular: melting points. As many people have independently discovered, melting points have traditionally yielded poor results when subjected to attempts to use chemical descriptors to predict properties, as compared to other related physical properties, such as boiling point. It would seem, from recent results, that the reason for these poor results may well be primarily due to low quality data. As the data is cleaned up, the correlations improve.

These new results, which are based on open data, are made available to the world by way of webservices, and more recently, the functionality has been made available using the MMDS webservices protocol. MMDS (the Mobile Molecular DataSheet) uses an openly defined protocol which allows it to communicate with an arbitrary webservice. The Open Notebook Science physical property prediction service is now included in the default set of webservices offered to users of MMDS.

Setting up a melting point calculation using the MMDS webservices client interface looks something like this, when run on an iPhone:

For more information, there is a detailed article which describes the process one step at a time. The bottom line is that if you have MMDS on your iPhone, iPad, iPod or BlackBerry, you can draw and submit chemical structures for a melting point calculation, and you might just be pleasantly surprised by the quality of the predictions that come back.

The Open Notebook Science group is working on a number of other property prediction tools, with another perpetual sore point – solubility – being a high priority. Making the results of this open research available via webservices is planned.

The communication protocol used by MMDS and MMDS-compatible webservices is an openly documented XML dialect, which is quite straightforward. Although it is designed for the benefit of a commercial product, it can be implemented by any client software, be it open or closed, and has no licensing encumbrances. Anybody who might benefit from access to a melting point webservice is welcome to implement the protocol and make use of the calculation for their own purposes. It does, of course, go without saying that you should give the Open Notebook Science guys the credit they deserve!

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  1. #1 by Jean-Claude Bradley on 10-Jun-2011 - 8:47 am

    Excellent summary Alex!

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