The Use of Weighted 2D Fingerprints in Similarity- Based Virtual Screening
- Authors: Shereena M. Arif1, John D. Holliday2, Peter Willett3
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View Affiliations Hide Affiliations1 Information School, University of Sheffield, 211 Portobello Street, Sheffield S1 4DP, UK 2 Information School, University of Sheffield, 211 Portobello Street, Sheffield S1 4DP, UK 3 Information School, 211 Portobello Street, Sheffield S1 4DP, United Kingdom
- Source: Advances in Mathematical Chemistry and Applications: Volume 1 Revised Edition , pp 92-112
- Publication Date: October 2015
- Language: English
The Use of Weighted 2D Fingerprints in Similarity- Based Virtual Screening, Page 1 of 1
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The fingerprints that are widely used for similarity-based virtual screening typically encode the presence or absence of fragments, without any indication as to their relative importance. This chapter discusses the use of weighted fingerprints, where each fragment is associated with a weight denoting its degree of importance in quantifying the degree of similarity between a reference structure and a database structure. Extensive studies using the World of Molecular Bioactivity and MDL Drug Data Report databases show that weighting fragments according to their frequency of occurrence within a molecule can increase the effectiveness of screening, but that this is not the case when fragments are weighted according to their frequency of occurrence within a database.
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