The CDK is 10 Years Old

As Egon has pointed out, the CDK project started 10 years ago today tomorrow – congratulations to everybody involved in the project. But also, Egon deserves a huge vote of thanks for keeping the project going – not only in terms of code contributions but also the “grunt” work such as releases, bug fixes, documentation and […]

SALI in Bulk

Sometime back John Van Drie and I had developed the Structure Activity Landscape Index (SALI), which is a way to quantify activity cliffs – pairs of compounds which are structurally very similar but have significantly different activities. In preparation for a talk on SALI at the Boston ACS, I was looking for SAR datasets that […]

Benchmarking the CDK Hybridization Fingerprinter

This morning Egon reported that he had implemented a new fingerprinter for the CDK, which only considered hybridization rather than looking at aromaticity. As a result this approach does not require aromaticity perception. I took a quick look to see how it performs in a virtual screening benchmark. Firstly, it’s faster than the other CDK […]