Comparative Chemical Space Analysis of Pesticides and Substances with Genotoxicity Data

Experimental genotoxicity data are required for pesticidal and biocidal active substances prior to regulatory approval, while for their metabolites and impurities, in silico predictions are often accepted. Nonetheless, the extent to which these compounds are represented in publicly available genotox...

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Bibliographische Detailangaben
1. Verfasser:	Daniel H. Foil (22522343) (author)
Weitere Verfasser:	Jeannette König (22522346) (author), Kristin Herrmann (1349166) (author), Roxane Axel Jacob (17729848) (author), Carsten Kneuer (2811580) (author), Johannes Kirchmair (490109) (author)
Veröffentlicht:	2025
Schlagworte:	Biochemistry Genetics Pharmacology Cancer Computational Biology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Information Systems not elsewhere classified vivo chromosomal aberration performing structure standardization particularly low coverage major scaffolds identified functional groups characteristic calculating physicochemical descriptors based nontesting methods vivo micronucleus test vitro micronucleus test chemical space methods assist regulatory toxicologists 18 public pesticide genotoxicity data sets ames test data chemical space overlap chemical space ames test genotoxicity data regulatory toxicology regulatory requirements regulatory approval genotoxicity tests genotoxicity set activity data varying degrees targeted use silico predictions poorly characterized often accepted molecular fingerprints annulated rings
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Comparative Chemical Space Analysis of Pesticides and Substances with Genotoxicity Data

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