Another ACS National Meeting, this time in Boston, is over and I’m finally home. I gave two talks, one on issues surrounding thedata deluge in modern drug discovery and another one onstructure activity landscapes.There were a number of great sessions...

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...

I’ve been at the NCGC for a little more than a year and I can say that it’s a great place to work – smart people, cutting edge projects in chemical genomics and chemical biology, opportunities to be involved in all aspects of HTS projects...

I met with Jean-Claude Bradley yesterday and we had a pretty useful hack session, allowing him to easily incorporate chemical and cheminformatics functionality into a GoogleDocs spreadsheet.A common task that Jean-Claude wanted to automate was the calculation...

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...

My previous post did a quick comparison of the GSK anti-malarial screening dataset with a virtual library of Ugi products. That comparison was based on the PubChem fingerprints and indicated a broad degree of overlap. I was also interested in looking at the...

For those interested in a closer look at ChemWriter 2, I'll be giving a presentation at the upcoming Fall ACS in Boston:When: August 23, 2:45PMWhere: Boston Convention & Exhibition Center, Room 155. You can get a map of the concourse here.Title: ChemWriter:...

Image by Giuli-O via FlickrMalaria is a disease that is close to home, since I’ve had it a couple of times (and it is not fun). It’s also the kind of disease that doesn’t get the attention of the media or pharma companies out in the west,...

I mentioned a while back the web services that Rajarshi Guha had set up for us. We are often in need of molecular weight and density data for both solutes and solvents since we rely on an assumption of volume additivity when calculating concentration.Since...