Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
Journal of Chemical Information and Computer Sciences2004Vol. 44(3), pp. 1177–1185
Citations Over TimeTop 1% of 2004 papers
Jérôme Hert, Peter Willett, David J. Wilton, Pierre Acklin, Khalil Azzaoui, Edgar Jacoby, Ansgar Schuffenhauer
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.
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