Chemistry, Clouds, Collaboration (Part 1)

There’s been an interesting discussion sparked by Deepaks post, asking why there is a much smaller showing of chemists and chemistry applications in the cloud compared to other life science areas. This post led to a FriendFeed thread that raised a number of issues. At a high level one can easily point out factors such […]

Faster Maximum Common Substructures

Recently Syed Asad Rahman of the EBI sent around a message regarding some new code that he has been developing to perform maximum common substructure detection. It employs the CDK but also includes some alternative methods, which allow it to handle some cases for which the CDK takes forever. An example is determining the MCSS […]

The Quest for Universal Descriptors – Not There Yet

A major component of QSAR modeling is the choice of molecular descriptors that are used in a model. The literature is replete with descriptors and there’s lots of software (commercial and open source) to calculate them. There are many issues related to molecules descriptors, (such as many descriptors being correlated and so on) but I […]