Archive for June 9th, 2011

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.

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