Results 31 to 40 of about 8,236,922 (283)

Generating structural alerts from toxicology datasets using the local interpretable model-agnostic explanations method

Digital Discovery, 2023
The local interpretable model-agnosticexplanations method was used to interpretate a machine learning model of toxicology generated by a multitask classifier method.
Cayque Monteiro Castro Nascimento, Paloma Guimarães Moura, André Silva Pimentel   +2 more
semanticscholar   +1 more source

Modeling and insights into the structural basis of chemical acute aquatic toxicity

Ecotoxicology and Environmental Safety, 2022
It has become a top global regulatory priority to prevent and control pollution from the release of synthetic chemicals, which continues to affect the aquatic communities. In the past decades, computational tools were largely used to significantly reduce
Ruiqiu Zhang, Huizhu Guo, Yuqing Hua, Xueyan Cui, Yinping Shi, Xiao Li   +5 more
doaj   +1 more source

New structural alerts used in the selection of the library.

, 2023
New structural alerts used in the selection of the library.
Michael J. Bodkin (2372881), Alex Cookson (17705999), David W. Gray (118597), Paul G. Wyatt (473658), Stephen Thompson (1346436), Cesar Mendoza-Martinez (17706002), Gary J. Tarver (1927447), Ian H. Gilbert (146934), J. Mark F. Gardner (10181208), Beatriz Baragana (17705996), Caroline Wilson (1900477)   +10 more
core   +1 more source

Development of Prediction Models for Drug-Induced Cholestasis, Cirrhosis, Hepatitis, and Steatosis Based on Drug and Drug Metabolite Structures

Frontiers in Pharmacology, 2020
Drug-induced liver injury (DILI) is one of the major reasons for termination of drug development. Due to the importance of predicting DILI in early phases of drug development, diverse in silico models have been developed to filter out DILI-causing ...
Hyun Kil Shin, Myung-Gyun Kang, Daeui Park, Daeui Park, Tamina Park, Tamina Park, Seokjoo Yoon, Seokjoo Yoon   +7 more
doaj   +1 more source

INTEGRATION OF QSAR AND SAR METHODS FOR THE MECHANISTIC INTERPRETATION OF PREDICTIVE MODELS FOR CARCINOGENICITY

Computational and Structural Biotechnology Journal, 2012
The knowledge-based Toxtree expert system (SAR approach) was integrated with the statistically based counter propagation artificial neural network (CP ANN) model (QSAR approach) to contribute to a better mechanistic understanding of a carcinogenicity ...
Natalja Fjodorova, Marjana Novič
doaj   +3 more sources

Mechanistically driven identification of novel structural alerts for mitochondrial toxicity [PDF]

, 2021
Mitochondrial toxicity is a problem of growing concern in modern society, resulting in several serious adverse health effects including cardiac failure, hepatotoxicity, and neurodegenerative disorders.

core   +2 more sources

In Silico Prediction and Insights Into the Structural Basis of Drug Induced Nephrotoxicity

Frontiers in Pharmacology, 2022
Drug induced nephrotoxicity is a major clinical challenge, and it is always associated with higher costs for the pharmaceutical industry and due to detection during the late stages of drug development.
Yinping Shi, Yuqing Hua, Yuqing Hua, Baobao Wang, Ruiqiu Zhang, Ruiqiu Zhang, Xiao Li, Xiao Li   +7 more
doaj   +1 more source

Perceptions of Alerts Issued by Social Media Platforms in Response to Self-injury Posts Among Latinx Adolescents: Qualitative Analysis

Journal of Medical Internet Research, 2021
BackgroundThere is growing interest in using social media data to detect and address nonsuicidal self-injury (NSSI) among adolescents.
Linnea I Laestadius, Katherine A Craig, Celeste Campos-Castillo   +2 more
doaj   +1 more source

Virtual Extensive Read-Across: A New Open-Access Software for Chemical Read-Across and Its Application to the Carcinogenicity Assessment of Botanicals

Molecules, 2022
Read-across applies the principle of similarity to identify the most similar substances to represent a given target substance in data-poor situations. However, differences between the target and the source substances exist.
Edoardo Luca Viganò, Erika Colombo, Giuseppa Raitano, Alberto Manganaro, Alessio Sommovigo, Jean Lou CM Dorne, Emilio Benfenati   +6 more
doaj   +1 more source

Identifying chemicals based on receptor binding/bioactivation/mechanistic explanation associated with potential to elicit hepatotoxicity and to support structure activity relationship-based read-across

Current Research in Toxicology, 2023
The liver is the most common target organ in toxicology studies. The development of chemical structural alerts for identifying hepatotoxicity will play an important role in in silico model prediction and help strengthen the identification of analogs used
Shengde Wu, George Daston, Jane Rose, Karen Blackburn, Joan Fisher, Allison Reis, Bastian Selman, Jorge Naciff   +7 more
doaj   +1 more source