Archive for January, 2012
Scientific publishing: is “open access” a disingenuous term?
Posted by Dr. Alex M. Clark in Uncategorized on 25-Jan-2012
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. Read the rest of this entry »
A new app is on the way: MolPrime+
Posted by Dr. Alex M. Clark in cheminformatics, MMDS, mobile devices, molprime, property calculation on 23-Jan-2012
There is now another iOS app waiting for initial approval on the AppStore, by the name of MolPrime+. As the name suggests, this is an enhanced version of the MolPrime app. Once the app gets through the review process, it will be available for the grand price of one dollar, whereas its predecessor was free. In return for this investment, advertisements are gone, some more advanced structure-properties can be calculated, and more graphics exporting options are available, including exporting vector graphics to Microsoft Word’s .docx format. And also the user interface has been overhauled, and if you’re not convinced already, it even has new cover art:
Dipping into ADME properties: log P and molar refractivity
Posted by Dr. Alex M. Clark in cheminformatics, cloud-servers, dropbox, molsync, property calculation on 12-Jan-2012
New functionality is being rolled out to the molsync.com server: a new implementation of log P and molar refractivity calculations, two important ADME properties. The functionality is currently available on the web-based interface:
SAR Table app: now with scaffold substructure searching
Posted by Dr. Alex M. Clark in cheminformatics, cloud-servers, mobile devices, molsync, SAR table on 10-Jan-2012
Version 1.1 of the SAR Table app just passed review and is available on the iTunes AppStore. This release is an important one, because it adds a major new feature: scaffold matching. For a row which has a whole molecule defined, and a scaffold core, the scaffold matching algorithm can be invoked to figure out the substituents:


