Results 231 to 240 of about 8,236,922 (283)

Mutagenic potential and structural alerts of phytotoxins.

Food and Chemical Toxicology, 2022
Toxic plant-produced chemicals, so-called phytotoxins, constitute a category of natural compounds belonging to a diversity of chemical classes. Some of them (e.g., alkaloids, terpenes, saponins) are associated with high toxic potency, while for many of ...
A. Bassan, M. Pavan, Elena Lo Piparo
semanticscholar   +3 more sources

Designing Around Structural Alerts in Drug Discovery.

Journal of Medicinal Chemistry, 2020
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
A. Kalgutkar
semanticscholar   +3 more sources

Inhalation Threshold of Toxicological Concern (TTC) — Structural Alerts Discriminate High From Low Repeated-Dose Inhalation Toxicity

Environment International, 2016
S.123-132The threshold of toxicological concern (TTC) of a compound represents an exposure value below which the associated human health risk is considered negligible. As such, this approach offers assessing the risk of potential toxicants when little or
Ralph Kühne, Gerrit Schüürmann, Inga Tluczkiewicz   +2 more
exaly   +3 more sources

High-Accuracy Prediction of Mechanisms of Action Using Structural Alerts

Computational Toxicology, 2018
Knowing the mechanism of action (MechoA) of substances is a crucial first step in determining an Adverse Outcome Pathway and in risk assessment, especially when using in silico models to predict (eco)toxicity.
F. Bauer, P. Thomas, S. Fouchard, S. Neunlist   +3 more
exaly   +2 more sources

Use of Structural Alerts for Reactive Metabolites in the Application SpotRM.

Chemical Research in Toxicology
Reactive metabolite (RM) formation is widely accepted as playing a crucial role in causing idiosyncratic adverse drug reactions (IADRs), where the liver is most affected.
Alf Claesson
semanticscholar   +3 more sources

Exploration of structural alerts and fingerprints for novel anticancer therapeutics: a robust classification-QSAR dependent structural analysis of drug-like MMP-9 inhibitors

SAR and QSAR in environmental research (Print), 2023
Among various matrix metalloproteinases (MMPs), overexpression of MMP9 has been established as a key player in a variety of cancers. Therefore, MMP9 has emerged as a promising biomolecule that may be targeted to design potent inhibitors as novel ...
S. Banerjee, S. Baidya, B. Ghosh, T. Jha, N. Adhikari   +4 more
semanticscholar   +1 more source

Identification of concealed structural alerts using QSTR modeling for Pseudokirchneriella subcapitata.

Aquatic Toxicology, 2021
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 assays.
V. Masand, M. Zaki, S. Al-Hussain, A. Ben Ghorbal, Siddhartha Akasapu, Israa Lewaa, Arabinda Ghosh, R. Jawarkar   +7 more
semanticscholar   +1 more source

In silico assessment of genotoxicity. Combinations of sensitive structural alerts minimize false negative predictions for all genotoxicity endpoints and can single out chemicals for which experimentation can be avoided.

Regulatory toxicology and pharmacology : RTP, 2021
Genotoxicity assessment of chemicals has a crucial role in most regulations. Due to labor, time, cost, and animal welfare issues, attention is being given to (Q)SAR methods.
R. Benigni
semanticscholar   +1 more source

Use of Structural Alerts to Develop Rules for Identifying Chemical Substances With Skin Irritation or Skin Corrosion Potential

QSAR and Combinatorial Science, 2005
In this paper structural alerts for acute skin lesions were categorized as irritation or corrosion or a combination of corrosion/irritation alerts. Categorizing the alerts according to their mechanisms of skin irritation and corrosion and connecting them
Schlegel, K., John D. Walker, Walker, J. D., Kerstin Schlegel, Gerner, I., Hulzebos, E., Ingrid Gerner, Etje Hulzebos   +7 more
exaly   +2 more sources

Skin sensitization quantitative QSAR models based on mechanistic structural alerts.

Toxicology, 2022
Allergic contact dermatitis is increasingly of interest for the hazard characterization of chemicals. in vivo animal testing is usually adopted but in silico approaches are becoming the new frontier due to their swiftness and economic efficiency. Indeed,
Chayawan, G. Selvestrel, D. Baderna, Cosimo Toma, Ana Yisel Caballero Alfonso, A. Gamba, E. Benfenati   +6 more
semanticscholar   +1 more source