Toxicological sciences : an official journal of the Society of Toxicology
Jan 1, 2025
Plasma half-life is a crucial pharmacokinetic parameter for estimating extralabel withdrawal intervals of drugs to ensure the safety of food products derived from animals. This study focuses on developing a quantitative structure-activity relationshi...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2024
Artificial intelligence underwent remarkable advancement in the past decade, revolutionizing our way of thinking and unlocking unprecedented opportunities across various fields, including drug development. The emergence of large pretrained models, su...
BACKGROUND: Anthrapyrazoles are a new class of antitumor agents and successors to anthracyclines possessing a broad range of antitumor activity in various model tumors.
Toxicological sciences : an official journal of the Society of Toxicology
May 12, 2023
We present a mechanistic machine-learning quantitative structure-activity relationship (QSAR) model to predict mammalian acute oral toxicity. We trained our model using a rat acute toxicity database compiled by the US National Toxicology Program. We ...
Quantitative structure - activity relationship (QSAR) modelling is widely used in medicinal chemistry and regulatory decision making. The large amounts of data collected in recent years in materials and life sciences projects provide a solid foundati...
Artificial intelligence (AI)-based computational techniques allow rapid exploration of the chemical space. However, representation of the compounds into computational-compatible and detailed features is one of the crucial steps for quantitative struc...
Toxicological sciences : an official journal of the Society of Toxicology
Aug 25, 2022
Machine learning and artificial intelligence approaches have revolutionized multiple disciplines, including toxicology. This review summarizes representative recent applications of machine learning and artificial intelligence approaches in different ...
The artificial intelligence-based prediction of the mechanical properties derived from the tensile test plays a key role in assessing the application profile of new polymeric materials, especially in the design stage, prior to synthesis. This strateg...
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