Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures.
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.
Hert
Jérôme
J
Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, UK.
Willett
Peter
P
Wilton
David J
DJ
Acklin
Pierre
P
Azzaoui
Kamal
K
Jacoby
Edgar
E
Schuffenhauer
Ansgar
A
D015394:Molecular Structure