Another ACS National Meeting, this time in Boston, is over and I’m finally home. I gave two talks, one on issues surrounding the data deluge in modern drug discovery and another one on structure activity landscapes. There were a number of great sessions in CINF, COMP and MEDI, with some thought-provoking talks. I especially liked a talk given […]
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 […]
Lightning Talks at the Fall ACS (Boston)
Another ACS is coming up this fall in Boston. As in the past there’ll be lots of symposia in various divisions,on various topics. But common to all of them is the fact that they were submitted nearly 6 months ago and in most cases talk about work that is already published. While the ACS meetings […]
CDKDescUI Update
Version 1.0.5 of the CDK descriptor calculator is now available. This version updates the command line batch mode to allow one to calculate a specific set of descriptors (as opposed to all or say, topological). The selected descriptors are specified using an XML file, which can be generated in the GUI mode – fire up […]