Grouping of CoMPARA data with respect to compounds from the carcinogenic potency database.

Abstract

Methods for clustering and measures of similarity of chemical structures have become an important supporting tool in chemoinformatics. They represent the basis for categorization of chemicals and read-across, where a molecular property is estimated from 'similar molecules'. This study proposes a clustering scheme within the given dataset with respect to a… (More)
DOI: 10.1080/1062936X.2017.1398184

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