Journal of chemical information and modeling
Sep 17, 2024
TBK1, or TANK-binding kinase 1, is an enzyme that functions as a serine/threonine protein kinase. It plays a crucial role in various cellular processes, including the innate immune response to viruses, cell proliferation, apoptosis, autophagy, and an...
New approach methodologies (NAMs) offer information tailored to the intended application while reducing the use of animals. NAMs aim to develop quantitative structure-activity relationship (QSAR) and quantitive-Read-Across structure-activity relation...
Environmental science and pollution research international
Sep 6, 2024
The widespread prevalence of polychlorinated biphenyls (PCBs) in the environment has raised major concerns due to the associated risks to human health, wildlife, and ecological systems. Here, we investigated the degradation kinetics, Bayesian network...
The dengue virus is a major global health hazard responsible for an estimated 390 million diseases yearly. This study focused on identifying cyclopeptide inhibitors for envelope structural proteins E, NS1, NS3, and NS5. Additionally, 5579 cyclopeptid...
In this study, we utilized an innovative quantitative read-across (RA) structure-activity relationship (q-RASAR) approach to predict the bioconcentration factor (BCF) values of a diverse range of organic compounds, based on a dataset of 575 compounds...
This article aims to provide a comprehensive critical, yet readable, review of general interest to the chemistry community on molecular similarity as applied to chemical informatics and predictive modeling with a special focus on read-across (RA) and...
In the field of microplastics (MPs) toxicity prediction, machine learning (ML) computer simulation techniques are showing great potential. In this study, six ML algorithms were utilized to predict the toxicity of MPs on BEAS-2B cells based on quantit...
Journal of chemical information and modeling
Aug 8, 2024
Nucleophilic index () as a significant parameter plays a crucial role in screening of amine catalysts. Indeed, the quantity and variety of amines are extensive. However, only limited amines exhibit an value exceeding 4.0 eV, rendering them potential...
Per- and polyfluoroalkyl substances (PFASs), one of the persistent organic pollutants, have immunosuppressive effects. The evaluation of this effect has been the focus of regulatory toxicology. In this investigation, 146 PFASs (immunosuppressive or n...
Xanthine oxidase (XO) inhibitory peptides can prevent XO-mediated hyperuricemia. Currently, QSAR about XO inhibitory peptides with different lengths remains to be enriched. Here, XO inhibitory peptides were obtained from porcine visceral proteins thr...
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