Update to the REST Descriptor Services

The current version of the REST interface to the CDK descriptors allowed one to access descriptor values for a SMILES string by simply appending it to an URL, resulting in something like http://rguha.ath.cx/~rguha/cicc/rest/desc/descriptors/ org.openscience.cdk.qsar.descriptors.molecular.ALOGPDescriptor/c1ccccc1COCC This type of URL is pretty handy to construct by hand. However, as Pat Walters pointed out in the comments to […]

Quick Comments on an Analysis of Antithrombotics

Joerg has made a nice blog post on the use of Open Source software and data to analyse the occurence of antithrombotics. More specifically he was trying to answer the question Which XRay ligands are closest to the Fontaine et al. structure-activity relationship data for allowing structure-based drug design? Using Blue Obelisk tools and ChemSpider […]

Extending the REST PCA Service

I recently described a REST based service for performing PCA-based visualization of chemical spaces. By visiting a URL of the form http://rguha.ath.cx/~rguha/cicc/rest/chemspace/default/ c1ccccc1,c1ccccc1CC,c1ccccc1CCC,C(=O)C(=O),CC(=O)O one would get a HTML, plain text or JSON page containing the first two principal components for the molecules specified. With this data one can generate a simple 2D plot of the […]