Results 201 to 210 of about 13,567 (237)
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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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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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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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Atmospheric Environment, 2002
The seasonal snowpackat Alert (North coast of Ellesmere Island, 82 129.94 0 N, 62120.55 0 W) was studied in February and April 2000, on land and on sea ice. The stratigraphy was studied, and the density and specific surface area (SSA) of each snow layer were measured. SSA was measured by CH4 adsorption at 77 K using a volumetric method.
Florent Dominé +2 more
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The seasonal snowpackat Alert (North coast of Ellesmere Island, 82 129.94 0 N, 62120.55 0 W) was studied in February and April 2000, on land and on sea ice. The stratigraphy was studied, and the density and specific surface area (SSA) of each snow layer were measured. SSA was measured by CH4 adsorption at 77 K using a volumetric method.
Florent Dominé +2 more
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Genotoxic Impurities: From Structural Alerts to Qualification
Organic Process Research & Development, 2010The presence of an in cerebro structural alert in a potential or actual impurity, most likely arising as a byproduct or carried-over reagent or starting material, in a drug substance or drug product is merely an indication that the compound may be a DNA-reactive genotoxin.
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Emerging Patterns as Structural Alerts for Computational Toxicology
2012Thanks to significant advances on both the algorithmic and the practical sides, mining graph data has turned into a key domain of data mining. Various domains use graphs to model their data and graph patterns have widely demonstrated their potential, especially in the field of chemoinformatics where chemical structures are commonly modeled as graphs ...
Cuissart, Bertrand +4 more
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