Bioalerts: a python library for the derivation of structural alerts from bioactivity and toxicity data sets. [PDF]
J Cheminform, 2016 BackgroundAssessing compound toxicity at early stages of the drug discovery process is a crucial task to dismiss drug candidates likely to fail in clinical trials. Screening drug candidates against structural alerts, i.e. chemical fragments associated to
Cortes-Ciriano I.
europepmc +2 more sources
Frontiers in Pharmacology, 2016 The prompt identification of chemical molecules with potential effects on liver may help in drug discovery and in raising the levels of protection for human health.
Fabiola Pizzo +3 more
doaj +2 more sources
Optimizing skin sensitization prediction across activity cliffs: a comparative analysis of K-nearest neighbours vs random Forest [PDF]
Frontiers in ToxicologyComputational models for skin sensitization prediction face critical challenges in handling activity cliffs, where structurally similar compounds exhibit different biological activities, limiting their regulatory applicability.
Daniel C. Ukaegbu +3 more
doaj +2 more sources
Structural alerts for the identification of bioaccumulative compounds
Integrated Environmental Assessment and Management, 2018 Legislators have included bioaccumulation in the evaluation of chemicals in the framework of the European Registration, Evaluation, Authorization, and Restriction of Chemicals (REACH) regulation. REACH requires information on the bioconcentration factor (
C. Valsecchi +3 more
semanticscholar +5 more sources
Structural alerts for estimating the carcinogenicity of pesticides and biocides
SAR and QSAR in Environmental Research, 2010 International audienceMore than 20 years ago, Ashby and Tennant showed the interest of structural alerts for the prediction of the carcinogenicity of chemicals.
J. Devillers +5 more
core +4 more sources
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.
Jean-Philippe Métivier +9 more
semanticscholar +2 more sources
Identification of structural alerts for liver and kidney toxicity using repeated dose toxicity data. [PDF]
Chem Cent J, 2015 BackgroundThe potential for a compound to cause hepatotoxicity and nephrotoxicity is a matter of extreme interest for human health risk assessment. To assess liver and kidney toxicity, repeated-dose toxicity (RDT) studies are conducted mainly on rodents.
Pizzo F +4 more
europepmc +2 more sources
Mutagenic and carcinogenic structural alerts and their mechanisms of action [PDF]
Arhiv za Higijenu Rada i Toksikologiju, 2016 Knowing the mutagenic and carcinogenic properties of chemicals is very important for their hazard (and risk) assessment. One of the crucial events that trigger genotoxic and sometimes carcinogenic effects is the forming of adducts between chemical ...
Alja Plošnik, M. Vračko, M. S. Dolenc
semanticscholar +2 more sources
Using 2D Structural Alerts to Define Chemical Categories for Molecular Initiating Events
Toxicological Sciences, 2018 Molecular initiating events (MIEs) are important concepts for in silico predictions. They can be used to link chemical characteristics to biological activity through an adverse outcome pathway (AOP).
Timothy E. H. Allen +3 more
semanticscholar +3 more sources
In silico prediction of chemical genotoxicity using machine learning methods and structural alerts. [PDF]
Toxicol Res (Camb), 2018 Fan D +7 more
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