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The list of 805 chemicals from CPDBAS used for carcinogenicity modeling.
Preliminary results of carcinogenicity modeling using CP ANN algorithm obtained in the scope of CAESAR project are described in an article [28].
The y-randomization test was also performed for the carcinogenicity modeling using MZ descriptors only and using the MZ and HTS descriptors.
Therefore, assay results for the tested compounds in HEK293 cells may be redundant with respect to rodent carcinogenicity modeling conducted here.
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(ZIP 500 KB) 13321_2014_41_MOESM2_ESM.pdf Additional file 2: Investigate input features for carcinogenicity models.
These carcinogenicity models can be used as a support in risk assessment, for instance, in setting priorities among chemicals for further testing.
Based on available information there is sufficient experience with some in vivo transgenic rodent carcinogenicity models to support their application as complementary second species studies in conjunction with a single 2-year rodent carcinogenicity study.
This guidance is intended to be flexible enough to accommodate a wide range of possible carcinogenicity assessment models currently under consideration or models that may be developed in the future.
We have demonstrated that these hybrid descriptors afford QSAR models with significantly higher accuracy of prediction of rodent carcinogenicity versus models using chemical descriptors alone, and much higher accuracy versus models that used biological in vitro data alone (Zhu et al. 2008).
Interestingly, some descriptors that we applied in our models were also used by others authors [43, 44] in carcinogenicity and genotoxicity modelling.
This aspect is very important especially for modelling carcinogenicity using non-congeneric set of substances and aimed for prediction of a wide diversity of chemicals.
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