Journal of chemical information and modeling
Nov 18, 2025
We present a simple methodology that allows the building and sharing of predictive models without compromising the confidentiality of the structures of the training series. Multiple shared models can be used to obtain ensemble models, providing bette...
Journal of chemical information and modeling
Aug 26, 2025
Toxicity prediction and identification of structural alerts (SAs) for synthetic chemicals are critical for assessing risks to environmental and human health. Traditional methods, which rely heavily on molecular descriptors, often suffer from poor int...
Regulatory toxicology and pharmacology : RTP
Jun 6, 2025
The toxicity of nanomaterials(NMs) is closely tied to their physicochemical properties, such as size, shape, surface chemistry, stability in biological medium, and state of agglomeration as well to their uptake by cells. Key deficiencies in standardi...
Serendipity Berry Sweet Protein (sweelin) is a novel hyper-sweet thermophilic protein designed using Artificial Intelligence Computational Protein Design (AI-CPD) to improve the stability and sensory profile of the protein found in serendipity berry ...
Polycyclic aromatic hydrocarbons (PAHs) are persistent pollutants with well-known genotoxic and mutagenic effects, posing risks to ecosystems and human health. Their hydrophobic nature promotes accumulation in soils and aquatic environments, increasi...
Journal of chemical information and modeling
Feb 27, 2025
Nitroaromatic compounds (NAs) are widely used in industrial applications but pose significant genotoxic risks, necessitating accurate mutagenicity prediction for chemical safety assessments. This study integrates conceptual density functional theory ...
Environmental and molecular mutagenesis
Dec 30, 2024
Genotoxicity is a critical determinant for assessing the safety of pharmaceutical drugs, their metabolites, and impurities. Among genotoxicity tests, mechanistic assays such as the MultiFlow® DNA damage assay (MFA) allows the investigations on mode o...
The assessment of mutagenicity is essential in drug discovery, as it may lead to cancer and germ cells damage. Although in silico methods have been proposed for mutagenicity prediction, their performance is hindered by the scarcity of labeled molecul...
Non-sugar sweeteners (NSSs) or artificial sweeteners have long been used as food chemicals since World War II. NSSs, however, also raise a concern about their mutagenicity. Evaluating the mutagenic ability of NSSs is crucial for food safety; this ste...
Environmental and molecular mutagenesis
May 17, 2024
This article describes a range of high-dimensional data visualization strategies that we have explored for their ability to complement machine learning algorithm predictions derived from MultiFlow® assay results. For this exercise, we focused on seve...
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