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 […]
Update to the fingerprint Package
I’ve just uploaded a new version of the fingerprint package (v3.3) to CRAN that implements some ideas described in Nisius and Bajorath. First, the balance method generates “balanced code” fingerprints, which given an input fingerprint of N bits, returns a new fingerprint of 2N bits, such that the bit density is exactly 50%. Second, bit.importance […]
A Quick Look at the GSK Malaria Dataset
A few days ago, GSK released an approximately 13,000 member compound library (using the CC0 license) that had been tested for activity against P. falciparum. The structures and data have been deposited into ChEMBL and a paper is available, that describes the screening project and results. Following this announcement there was a thread on FriendFeed, where […]
Slides from a Guest Lecture at Drexel University
On Thursay I joined Antony Williams as a guest lecturer in Jean Claude-Bradleys‘ class on chemical information retrieval at Drexel University. Using a combination of WebEx and Skype, we were able to give our presentations – seamlessly joining three different locations. Technology is great! Tony gave an excellent talk on citizen science and ChemSpider and […]