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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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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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
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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
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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
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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
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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
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Feature Selection Using Information Gain for Improved Structural-Based Alert Correlation. [PDF]
PLoS ONE, 2016 Grouping and clustering alerts for intrusion detection based on the similarity of features is referred to as structurally base alert correlation and can discover a list of attack steps.
Taqwa Ahmed Alhaj +4 more
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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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Computational Approach to Structural Alerts: Furans, Phenols, Nitroaromatics, and Thiophenes. [PDF]
Chem Res Toxicol, 2017 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 why metabolism renders safe molecules toxic. Toxicity due to a specific structural alert is highly conditional, depending
Dang NL +3 more
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