With the recent stable release of the CDK (1.3.12) and the inclusion of the new rendering classes, I was able to make a new release of the rcdk (3.1.1) and rcdklibs (1.3.11) packages that support cheminformatics in R. They’ve been pushed to CRAN and should be visible in a day or two. The new features […]
The CDK Volume Descriptor
Sometime back Egon implemented a simple group contribution based volume calculator and it made its way into the stable branch (1.4.x) today. As a result I put out a new version of the CDKDescUI which includes a descriptor that wraps the new volume calculator as well as the hybridization fingerprinter that Egon also implemented recently. […]
New Version of fingerprint
I’ve submitted version 3.4.3 of the fingerprint package to CRAN, so it should be available in a day or two. It’s an R package that lets you read in (chemical structure) fingerprint data from a variety of sources (CDK, MOE, BCI etc) and perform a variety of operations (bitwise, similarity, etc.) and visualizations on them. The […]
MIOSS Workshop Wrap Up
The last few days I’ve been at the EBI, attending the Molecular Informatics Open Source Software (MIOSS) workshop. As part of this trip to the UK, I’ve also had the opportunity to present some of the work my colleagues and I have done at the NCTT – thanks to Mark Forster for the invitation to […]
Drug-Target Networks & Polypharmacology
I came across Takigawa et al where they address polypharmacology by investigating drug-target pairs. Their approach is to simultaneously identify substructures from the ligand and subsequences from the target and combine this information to suggest drug-target pairs that represent some form of polypharmacology. More specifically their hypothesis is that “polypharmacological principles” are embedded in a […]