Fragment Prioritization on a Large Mutagenicity Dataset
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Informatics"
DOI: 10.1002/minf.201600133
Abstract: The identification of structural alerts is one of the simplest tools used for the identification of potentially toxic chemical compounds. Structural alerts have served as an aid to quickly identify chemicals that should be either… read more here.
Keywords: structural alerts; fragment prioritization; mutagenicity dataset; mutagenicity ... See more keywords
Identification of concealed structural alerts using QSTR modeling for Pseudokirchneriella subcapitata.
Sign Up to like & getrecommendations! Published in 2021 at "Aquatic toxicology"
DOI: 10.1016/j.aquatox.2021.105962
Abstract: In the present work, QSTR modeling was conducted for microalga Pseudokirchneriella subcapitata using a data set of 271 molecules belonging to different types of chemical classes for the prediction of EC50 for 72 hr based… read more here.
Keywords: model; structural alerts; qstr modeling; pseudokirchneriella subcapitata ... See more keywords
From Structural Alerts to Signature Fragment Alerts: A Case Study on Pyrrolizidine Alkaloids.
Sign Up to like & getrecommendations! Published in 2023 at "Chemical research in toxicology"
DOI: 10.1021/acs.chemrestox.2c00292
Abstract: Even though modeling is considered a valid alternative to mutagenicity testing for substances with known structures, it can be applied for mixtures only if all of the single chemical structures are identified. Within the present… read more here.
Keywords: fragment alerts; structural alerts; signature fragment; toxicology ... See more keywords
Computational Approach to Structural Alerts: Furans, Phenols, Nitroaromatics, and Thiophenes.
Sign Up to like & getrecommendations! Published in 2017 at "Chemical research in toxicology"
DOI: 10.1021/acs.chemrestox.6b00336
Abstract: Structural alerts are commonly used in drug discovery to identify molecules likely to form reactive metabolites and thereby become toxic. Unfortunately, as useful as structural alerts are, they do not effectively model if, when, and… read more here.
Keywords: structural alerts; phenol nitroaromatic; computational approach; metabolism ... See more keywords
Designing Around Structural Alerts in Drug Discovery.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.9b00917
Abstract: 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… read more here.
Keywords: structural alerts; reactive metabolite; drug; designing around ... See more keywords
In Silico Prediction of Chemical Toxicity for Drug Design Using Machine Learning Methods and Structural Alerts
Sign Up to like & getrecommendations! Published in 2018 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2018.00030
Abstract: During drug development, safety is always the most important issue, including a variety of toxicities and adverse drug effects, which should be evaluated in preclinical and clinical trial phases. This review article at first simply… read more here.
Keywords: structural alerts; machine learning; drug design; drug ... See more keywords
SApredictor: An Expert System for Screening Chemicals Against Structural Alerts
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2022.916614
Abstract: The rapid and accurate evaluation of chemical toxicity is of great significance for estimation of chemical safety. In the past decades, a great number of excellent computational models have been developed for chemical toxicity prediction.… read more here.
Keywords: chemicals structural; toxicity; screening chemicals; sapredictor ... See more keywords
Unraveling Structural Alerts in Marketed Drugs for Improving Adverse Outcome Pathway Framework of Drug-Induced QT Prolongation
Sign Up to like & getrecommendations! Published in 2023 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms24076771
Abstract: In pharmaceutical treatment, many non-cardiac drugs carry the risk of prolonging the QT interval, which can lead to fatal cardiac complications such as torsades de points (TdP). Although the unexpected blockade of ion channels has… read more here.
Keywords: drug induced; prolongation; induced prolongation; marketed drugs ... See more keywords