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Verification of the Structural Alerts for Michael Acceptors
Chemical Research in Toxicology, 2007A 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 +3 more
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Structural Alerts of Mutagens and Carcinogens
Current Computer Aided-Drug Design, 2006This paper summarizes the evidence on the Structural Alerts of mutagenicity and carcinogenicity. The Structural Alerts are molecular substructures or reactive groups that are related to the carcinogenic and mutagenic properties of the chemicals, and represent a sort of "codification" of a long series of studies aimed at highlighting the mechanisms of ...
Romualdo Benigni, Cecilia Bossa
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Brain structures and receptors involved in alertness
Sleep Medicine, 2005Transitions 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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Azaindolines: derisking the indoline structural alert
Tetrahedron Letters, 2012Abstract 4-Substitued azaindolines, which are isosteres of indolines, are useful synthetic building blocks that reduce the risk of bioactivation induced idiosyncratic toxicity have been prepared. Multigram routes to 2,3-dihydro-1H-pyrrolo[2,3-c]pyridine-4-triflate 16, 2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile 20 and 4-chloro-2,3-dihydro-1H-
Eugene L. Piatnitski Chekler +6 more
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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 +3 more
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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 +3 more
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Structural alerts to genotoxicity: the interaction of human and artificial intelligence
Mutagenesis, 1990The assignments of 'structural alerts' by Ashby and associates as predictors of genotoxic carcinogenicity were used as the entries for CASE, an artificial intelligence-based structure-activity relational method. CASE, using this human intelligence-based information, was able to derive structural determinants that duplicate the informational content of ...
H S, Rosenkranz, G, Klopman
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The sulfonamide group as a structural alert: A distorted story?
Current opinion in drug discovery & development, 2008The sulfonamide group is widely used in medicinal chemistry and appears in many marketed drugs in a variety of forms. One class of drugs that contain this group has been termed the 'sulfonamide antibacterials'. These compounds are inhibitors of tetrahydropteroic acid synthetase.
Dennis A, Smith, Rhys M, Jones
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Designing around Structural Alerts in Drug Discovery
Journal of Medicinal Chemistry, 2019Cumulative 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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ChemInform Abstract: Alarms about Structural Alerts
ChemInform, 2016AbstractReview: 73 refs.
Alexander Tropsha, null et al.
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Assessment of Methods To Define the Applicability Domain of Structural Alert Models
Journal of Chemical Information and Modeling, 2011It is important that in silico models for use in chemical safety legislation, such as REACH, are compliant with the OECD Principles for the Validation of (Q)SARs. Structural alert models can be useful under these circumstances but lack an adequately defined applicability domain.
Claire M. Ellison +5 more
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