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Updated: Jul 19, 2026

Chromatographic Fingerprinting by Template Matching for Data Collected by Comprehensive Two-Dimensional Gas Chromatography
Published on: September 2, 2020
Similarity searching in files of three-dimensional chemical structures: analysis of the BIOSTER database using
Schuffenhauer1, Gillet, Willett
1Krebs Institute for Biomolecular Research, University of Sheffield, Western Bank, U.K.
Abstract:
This paper compares the effectiveness of similarity measures based on two-dimensional fingerprints and on molecular fields for identifying pairs of bioisosteric molecules in the BIOSTER database. The results suggest that the two types of descriptor are complementary in nature, each finding some bioisosteric pairs that are not found by the other. This conclusion is confirmed by studies of groups of BIOSTER molecules that share the same activity characteristics, and by experiments that involve combining the two types of similarity measure.
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