Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
Review
. 2004 May-Jun;44(3):1177-85.
doi: 10.1021/ci034231b.

Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures

Affiliations
Review

Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures

Jérôme Hert et al. J Chem Inf Comput Sci. 2004 May-Jun.

Abstract

Fingerprint-based similarity searching is widely used for virtual screening when only a single bioactive reference structure is available. This paper reviews three distinct ways of carrying out such searches when multiple bioactive reference structures are available: merging the individual fingerprints into a single combined fingerprint; applying data fusion to the similarity rankings resulting from individual similarity searches; and approximations to substructural analysis. Extended searches on the MDL Drug Data Report database suggest that fusing similarity scores is the most effective general approach, with the best individual results coming from the binary kernel discrimination technique.

PubMed Disclaimer

MeSH terms

LinkOut - more resources