Results 201 to 210 of about 69,991 (228)

ChemInform Abstract: Alarms about Structural Alerts

ChemInform, 2016
AbstractReview: 73 refs.
Alexander Tropsha, null et al.
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Verification of the Structural Alerts for Michael Acceptors

Chemical Research in Toxicology, 2007
A diverse series of polarized alpha,beta-unsaturated and related compounds were evaluated for reactivity with a spectrophotometric assay using the sulfhydryl group in the form of the cysteine residue of the tripeptide GSH as a model nucleophile. The reactive end point (RC 50) calculations were compared to previously described structural alerts based on
T Wayne, Schultz, Jason W, Yarbrough, Robert S, Hunter, Aynur O, Aptula   +3 more
openaire   +2 more sources

Structural alerts for the identification of bioaccumulative compounds

Integrated Environmental Assessment and Management, 2018
Abstract   Legislators have included bioaccumulation in the evaluation of chemicals in the framework of the European Registration, Evaluation, Authorization, and Restriction of Chemicals (REACH) regulation.
Valsecchi, C, Grisoni, F, Consonni, V, Ballabio, D   +3 more
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Quantitative structure carcinogenicity relationship for detecting structural alerts in nitroso-compounds

Toxicology and Applied Pharmacology, 2007
Prevention of environmentally induced cancers is a major health problem of which solutions depend on the rapid and accurate screening of potential chemical hazards. Lately, theoretical approaches such as the one proposed here - Quantitative Structure-Activity Relationship (QSAR) - are increasingly used for assessing the risks of environmental chemicals,
Aliuska Morales, Helguera, Maykel Pérez, González, Maria Natália, D S Cordeiro, Miguel Angel Cabrera, Pérez   +3 more
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Designing around Structural Alerts in Drug Discovery

Journal of Medicinal Chemistry, 2019
Cumulative research over several decades has implicated the involvement of reactive metabolites in many idiosyncratic adverse drug reactions (IADRs). Consequently, "avoidance" strategies have been inserted into drug discovery paradigms, which include the exclusion of structural alerts and possible termination of reactive metabolite-positive compounds ...
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Brain structures and receptors involved in alertness

Sleep Medicine, 2005
Transitions between sleep and wakefulness are regulated by complex neurobiological mechanisms, which ultimately can be delineated as oscillations between two opponent processes--one promoting sleep and the other promoting wakefulness. The suprachiasmatic nuclei (SCN) provide temporal organization to the sleep-wake cycle through arousal mechanisms that ...
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Discovering Structural Alerts for Mutagenicity Using Stable Emerging Molecular Patterns

Journal of Chemical Information and Modeling, 2015
This study is dedicated to the introduction of a novel method that automatically extracts potential structural alerts from a data set of molecules. These triggering structures can be further used for knowledge discovery and classification purposes. Computation of the structural alerts results from an implementation of a sophisticated workflow that ...
Metivier, Jean-Philippe, Lepailleur, Alban, Buzmakov, Aleksey, Poezevara, Guillaume, Crémilleux, Bruno, Kuznetsov, Sergei, Le Goff, Jérémie, Napoli, Amedeo, Bureau, Ronan, Cuissart, Bertrand   +9 more
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Computational Derivation of Structural Alerts from Large Toxicology Data Sets

Journal of Chemical Information and Modeling, 2014
Structural alerts have been one of the backbones of computational toxicology and have applications in many areas including cosmetic, environmental, and pharmaceutical toxicology. The development of structural alerts has always involved a manual analysis of existing data related to a relevant end point followed by the determination of substructures that
Ernst, Ahlberg, Lars, Carlsson, Scott, Boyer   +2 more
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Structural biology Paper alert

Current Opinion in Structural Biology, 1998
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Structural alerts for estimating the carcinogenicity of pesticides and biocides

SAR and QSAR in Environmental Research, 2011
More than 20 years ago, Ashby and Tennant showed the interest of structural alerts for the prediction of the carcinogenicity of chemicals. These structural alerts are functional groups or structural features of various sizes that are linked to the level of carcinogenicity of chemicals.
Devillers, James, Mombelli, Enrico, Samsera, R.   +2 more
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