So much to do, so little time

Trying to squeeze sense out of chemical data

Archive for the ‘enrichment’ tag

Do the CDK Fingerprints Work?

with 12 comments

In a previous post, I dicussed virtual screening benchmarks and some new public datasets for this purpose. I recently improved the performance of the CDK hashed fingerprints and the next question that arose is whether the CDK fingerprints are any good. With these new datasets, I decided to quantitatively measure how the CDK fingerprints compare to some other well known fingerprints.

Update – there was a small bug in the calculations used to generate the enrichment curves in this post. The bug is now fixed. The conclusions don’t change in a significant way. To get the latest (and more) results you should take a look here.

Read the rest of this entry »

Written by Rajarshi Guha

October 11th, 2008 at 5:47 am