Term-weighting approaches in automatic text retrieval
Information Processing and Management: an International Journal
Turbo similarity searching: Effect of fingerprint and dataset on virtual-screening performance
Statistical Analysis and Data Mining
Similarity methods in chemoinformatics
Annual Review of Information Science and Technology
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Binary fingerprints encoding the presence of 2D fragment substructures in molecules are extensively used for similarity-based virtual screening in the agrochemical and pharmaceutical industries. This paper describes two techniques for enhancing the effectiveness of screening: the use of a second-level search based on the nearest neighbours of the initial reference structure; and the use of weighted fingerprints encoding the frequency of occurrence, rather than just the mere presence, of substructures. Experiments using several databases for which both structural and bioactivity data are available demonstrate the effectiveness of these two approaches.