The use of structural alerts to avoid the toxicity of pharmaceuticals [PDF]
Toxicology Reports, 2018 In order to identify compounds with potential toxicity problems, particular attention is paid to structural alerts, which are high chemical reactivity molecular fragments or fragments that can be transformed via bioactivation by human enzymes into ...
Carmen Limban +8 more
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SApredictor: An Expert System for Screening Chemicals Against Structural Alerts [PDF]
Frontiers in Chemistry, 2022 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.
Yuqing Hua +7 more
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In Silico Prediction of Chemical Toxicity for Drug Design Using Machine Learning Methods and Structural Alerts [PDF]
Frontiers in Chemistry, 2018 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.
Hongbin Yang +4 more
doaj +4 more sources
Prediction of Respiratory Irritation and Respiratory Sensitization of Chemicals Using Structural Alerts and Machine Learning Modeling [PDF]
ToxicsInhalation of toxic substances and contaminants can have adverse effects on the respiratory tract, leading to a range of health problems, such as irritation and inflammation, allergic reaction and asthma, lung damage, or even death. It is not possible to
Yaroslav Chushak +2 more
doaj +4 more sources
Structural Alerts for Aneuploidy Prediction: Are We There Yet? [PDF]
ToxicsAssessing genotoxicity, specifically gene mutations and chromosomal aberrations, is fundamental to chemical risk assessment. Notably, the early identification of an aneugenic mechanism is of crucial importance, allowing, in principle, for a threshold ...
Erika Maria Ricci +4 more
doaj +3 more sources
AUTOMATED DETECTION OF STRUCTURAL ALERTS (CHEMICAL FRAGMENTS) IN (ECO)TOXICOLOGY [PDF]
Computational and Structural Biotechnology Journal, 2013 This mini-review describes the evolution of different algorithms dedicated to the automated discovery of chemical fragments associated to (eco)toxicological endpoints.
Alban Lepailleur +2 more
doaj +8 more sources
A new structure-activity relationship (SAR) model for predicting drug-induced liver injury, based on statistical and expert-basedstructural alerts. [PDF]
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
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Alarms about structural alerts. [PDF]
Green Chem, 2016 Integrative approach for safety assessment of new chemicals by combining structural alerts and QSAR models.
Alves V +13 more
europepmc +4 more sources
A comprehensive evaluation of advanced methods for identifying structural alerts using extensive toxicity data [PDF]
Journal of CheminformaticsWith the disclosure of the important role of substructural alerts (SA) in drug development and toxicity evaluation, many automatic substructure extraction tools based on different theoretical knowledge have been reported in recent years.
Ning-Ning Wang +6 more
doaj +2 more sources
Corrigendum: In Silico Prediction of Chemical Toxicity for Drug Design Using Machine Learning Methods and Structural Alerts [PDF]
Frontiers in Chemistry, 2018 Hongbin Yang +4 more
doaj +2 more sources