Comparative Chemical Space Analysis of Pesticides and Substances with Genotoxicity Data

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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Bibliographic Details
Main Author: Daniel H. Foil (22522343) (author)
Other Authors: Jeannette König (22522346) (author), Kristin Herrmann (1349166) (author), Roxane Axel Jacob (17729848) (author), Carsten Kneuer (2811580) (author), Johannes Kirchmair (490109) (author)
Published: 2025
Subjects:
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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