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

^$Presented at the 9th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, CMTPI-2017, 27–30 October 2017, Goa, India.

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.

Keywords:

• Clustering
• ToxCast data
• CoMPARA
• carcinogenicity
• androgen activity

Acknowledgements

The authors thank the Slovenian Research Agency (ARRS) for the support of our research under contract P1-0017 and the consortium CoMPARA for the provided data.

Notes

^$ Presented at the 9th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, CMTPI-2017, 27–30 October 2017, Goa, India.