Abstract：
:The ToxCast EPA challenge was managed by TopCoder in Spring 2014. The goal of the challenge was to develop a model to predict the lowest effect level (LEL) concentration based on in vitro measurements and calculated in silico descriptors. This article summarizes the computational steps used to develop the Rank-I model, which calculated the lowest prediction error for the secret test data set of the challenge. The model was developed using the publicly available Online CHEmical database and Modeling environment (OCHEM), and it is freely available at http://ochem.eu/article/68104 . Surprisingly, this model does not use any in vitro measurements. The logic of the decision steps used to develop the model and the reason to skip inclusion of in vitro measurements is described. We also show that inclusion of in vitro assays would not improve the accuracy of the model.
journal_name
Chem Res Toxicoljournal_title
Chemical research in toxicologyauthors
Novotarskyi S,Abdelaziz A,Sushko Y,Körner R,Vogt J,Tetko IVdoi
10.1021/acs.chemrestox.5b00481subject
Has Abstractpub_date
2016-05-16 00:00:00pages
768-75issue
5eissn
0893-228Xissn
1520-5010journal_volume
29pub_type
杂志文章abstract：:Drug-induced myocardial infarction (DIMI) is one of the most serious adverse drug effects that often lead to death. Therefore, the identification of DIMI at the early stages of drug development is essential. For this purpose, the in vitro testing and in silico prediction of interactions between drug-like substances an...
journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/tx500147d
更新日期：2014-07-21 00:00:00
abstract：:Human hepatocellular carcinoma cells, HepG2, are often used for drug mediated mitochondrial toxicity assessments. Glucose in HepG2 culture media is replaced by galactose to reveal drug-induced mitochondrial toxicity as a marked shift of drug IC50 values for the reduction of cellular ATP. It has been postulated that ga...
journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/acs.chemrestox.9b00033
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journal_title：Chemical research in toxicology
pub_type： 杂志文章
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更新日期：2011-11-21 00:00:00
abstract：:Protein glutathionylation is an important protein post-translational modification associated with oxidative stress, in which the thiol groups of cysteine residues react with glutathione and form disulfide bonds. Glutathionylation has been shown to affect protein structure and modulate protein function, and is implicat...
journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/tx5000359
更新日期：2014-05-19 00:00:00
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journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/tx9501804
更新日期：1996-04-01 00:00:00
abstract：:Tetrabromobisphenol A, a brominated flame retardant, is increasingly prevalent worldwide and presents a potential health risk. Adjusted animal biomonitoring equivalents of tetrabromobisphenol A after orally administered doses in humanized-liver mice were scaled up to humans using known species allometric scaling facto...
journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/acs.chemrestox.0c00358
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journal_title：Chemical research in toxicology
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更新日期：2014-04-21 00:00:00
abstract：:Green tea catechins and hydrolyzable tannins are gaining increasing attention as chemopreventive agents. However, their mechanism of action is poorly understood. We investigated the effects of four green tea catechins and two hydrolyzable tannins on microsome-induced benzo[a]pyrene (BP)-DNA adducts and the possible st...
journal_title：Chemical research in toxicology
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doi：10.1021/tx900412a
更新日期：2010-04-19 00:00:00
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journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/acs.chemrestox.5b00472
更新日期：2016-02-15 00:00:00
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journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/tx5002892
更新日期：2014-10-20 00:00:00
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journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/tx9501086
更新日期：1996-01-01 00:00:00
abstract：:Diethylstilbestrol (DES) and hexestrol (HES) are carcinogenic synthetic estrogens. The major metabolites of these compounds are their catechol derivatives, 3'-OH-DES and 3'-OH-HES. Oxidation of these metabolites leads to the electrophilic quinones, which are presumably involved in the tumor-initiating process. A synth...
journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/tx970140v
更新日期：1998-05-01 00:00:00
abstract：:In the present study, values of the binding energy (BE) were calculated for the rat androgen receptor on a data set of 25 steroidal and nonsteroidal compounds for which published values of the observed binding affinity (K(i)) are available. A correlation between BE and pK(i) was evident (r(2) = 0.50) for the entire da...
journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/tx034168k
更新日期：2003-12-01 00:00:00
abstract：:The 1-octanol/water partition coefficients of a number of toxic and nontoxic analogues of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) were determined using centrifugal partition chromatography (CPC), a novel and effective technique for measuring lipophilicity, and found to be highly correlated with values calc...
journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/tx00027a008
更新日期：1992-05-01 00:00:00
abstract：:1,3-Butadiene (BD) is a high-volume industrial chemical and a common environmental pollutant. Although BD is classified as a "probable human carcinogen", only limited evidence is available for its tumorigenic effects in occupationally exposed populations. Animal studies show a surprisingly high sensitivity of mice to ...
journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/tx9700681
更新日期：1997-10-01 00:00:00
abstract：:Available studies, while limited in number, suggest that e-cigarette vaping induces oxidative stress, with one potential mechanism being the direct formation of reactive oxygen species (ROS) in e-vapor. In the present studies, we measured the formation of hydroxyl radical (•OH), the most destructive ROS, in e-vapor un...
journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/acs.chemrestox.8b00400
更新日期：2019-06-17 00:00:00
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journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/tx300017s
更新日期：2012-07-16 00:00:00
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journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/tx00011a004
更新日期：1989-09-01 00:00:00
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journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/acs.chemrestox.9b00085
更新日期：2019-06-17 00:00:00
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journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/tx010065v
更新日期：2001-10-01 00:00:00
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journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/tx00003a010
更新日期：1988-05-01 00:00:00
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journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/tx980122t
更新日期：1998-11-01 00:00:00
abstract：:Furan has been found in a number of heated food items and is carcinogenic in the liver of rats and mice. Estimates of human exposure on the basis of concentrations measured in food are not reliable because of the volatility of furan. A biomarker approach is therefore indicated. We searched for metabolites excreted in ...
journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/tx7004212
更新日期：2008-03-01 00:00:00
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journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/acs.chemrestox.9b00264
更新日期：2020-01-21 00:00:00
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journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/tx950041m
更新日期：1996-01-01 00:00:00
abstract：:The relation between organophosphorus-induced delayed neuropathy (OPIDN) and brain neuropathy target esterase (NTE) inhibition is further examined in hens by structure-activity studies leading to the most potent in vitro NTE inhibitors known, which are then examined for their neuropathic effects in vivo in hens. The p...
journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/tx00050a011
更新日期：1995-12-01 00:00:00
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journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/acs.chemrestox.7b00269
更新日期：2017-12-18 00:00:00
abstract：:3-(2-Deoxy-beta-D-erythro-pentofuranosyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one is formed in low yield by the reaction of acrolein with 2'-deoxyguanosine. The nucleoside and an oligodeoxynucleotide containing it have been synthesized. For preparation of the nucleoside 2'-deoxyguanosine was alkyla...
journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/tx010181y
更新日期：2002-05-01 00:00:00
abstract：:We have previously reported that mono- and dichlorinated biphenyls (PCBs) can be metabolized to dihydroxy compounds and further oxidized to reactive metabolites which form adducts with nitrogen and sulfur nucleophiles including DNA [Amaro et al. (1966) Chem. Res. Toxicol. 9, 623-629; Oakley et al. (1996) Carcinogenesi...
journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/tx960103o
更新日期：1996-12-01 00:00:00
abstract：:Quantum dots (QDs) are a novel class of inorganic fluorophores which are gaining widespread recognition as a result of their exceptional photophysical properties and their applications as a biomarker and in molecular biomedical imaging. The aim of this study was to evaluate the in vivo genotoxicity in mice exposed to ...
journal_title：Chemical research in toxicology
pub_type： 杂志文章
doi：10.1021/tx2000015
更新日期：2011-05-16 00:00:00
