Reactivity prediction in aza-Michael additions without transition state calculations: the Ames test for mutagenicity
نویسندگان
چکیده
منابع مشابه
Evolutionary Ensemble for In Silico Prediction of Ames Test Mutagenicity
Driven by new regulations and animal welfare, the need to develop in silico models has increased recently as alternative approaches to safety assessment of chemicals without animal testing. This paper describes a novel machine learning ensemble approach to building an in silico model for the prediction of the Ames test mutagenicity, one of a battery of the most commonly used experimental in vit...
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ژورنال
عنوان ژورنال: Chemical Communications
سال: 2020
ISSN: 1359-7345,1364-548X
DOI: 10.1039/d0cc05681b