QSAR modeling of different minimum potency levels for in vitro human CAR activation and inhibition and screening of 80,086 REACH and 54,971 U.S. substances

K.K. Chinen,K. Klimenko,C. Taxvig,N.G. Nikolov,E.B. Wedebye

Computational Toxicology（2020）

Cited 2|Views5

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Abstract

•In-house processing of Tox21 in vitro assays data for QSAR modeling was developed.•Binary QSAR models of Tox21 hCAR inhibition and activation were developed for different potency classes.•Screening of 80,086 EU and 54,971 US substances was performed.•Potential implications related to hCAR were explored by statistical comparison to QSAR predictions for other endpoints.

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Key words

AD,AhR,AOP,AR,BA,CAR,CoMPARA,CRS,CV,CYP,DBM,DTU Food,EPA,ER,EU,HTS,HepG2,IATA,LBD,LPDM,MCC,MIE,NR,NUL,OECD,PLR,PXR,qHTS,QMRF,QPRF,QSAR,REACH,SD,SDF,TH,U.S. EPA,U.S. Tox21,WoE,VDR

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