Grouping of CoMPARA data with respect to compounds from the carcinogenic potency database$. Issue 10 (3rd October 2017)

• Record Type: Journal Article
• Authors: Vračko, M.; Drgan, V.
• Is Part Of: SAR and QSAR in environmental research. Volume 28:Issue 10(2017)
• Page Start: 801
• Page End: 813
• Publication Date: 2017-10-03
• Subjects: Clustering -- ToxCast data -- CoMPARA -- carcinogenicity -- androgen activity; Structure-activity relationships (Biochemistry) -- Periodicals; QSAR (Biochemistry) -- Periodicals; 572.4
• DOI: 10.1080/1062936X.2017.1398184
• Languages: English
• ISSNs: 1062-936X

Abstract

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 reference dataset. The scheme was applied on two datasets ToxCast_AR_Agonist and ToxCast_AR_Antagonists with 1654 and 1522 compounds, respectively. The compounds are tested to androgen receptor activity (AR) in 11 high throughput screening assays. The carcinogenic dataset was used as the reference set.