Journal
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume 46, Issue 6, Pages 2423-2431Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ci060155b
Keywords
-
Ask authors/readers for more resources
This paper describes the development of a set of new 2D fingerprints for the purposes of virtual screening in a pharmaceutical environment. The new fingerprints are based on established ones: the changes in their design included the introduction of overlapping pharmacophore feature types, feature counts for pharmacophore and structural fingerprints, as well as changes in the resolution in property description for property fingerprints. The effects of each of these changes on virtual screening performance were monitored using two types of training sets, emulating different stages in the drug discovery process. The results demonstrate that these changes all lead to an improvement in virtual screening performance.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available