Journal of chemical information and modeling
Jun 26, 2024
Artificial intelligence (AI)-aided drug design has demonstrated unprecedented effects on modern drug discovery, but there is still an urgent need for user-friendly interfaces that bridge the gap between these sophisticated tools and scientists, parti...
Perfluorinated and perfluoroalkyl substances (PFASs), encompassing a vast array of isomeric chemicals, are recognized as typical emerging contaminants with direct or potential impacts on human health and the ecological environment. With the complex a...
Bioorganic & medicinal chemistry letters
Jun 24, 2024
The global outbreak of the COVID-19 pandemic caused by the SARS-CoV-2 virus had led to profound respiratory health implications. This study focused on designing organoselenium-based inhibitors targeting the SARS-CoV-2 main protease (M). The ligand-bi...
Environmental science. Processes & impacts
Jun 19, 2024
Due to the lack of experimental toxicity data for environmental chemicals, there arises a need to fill data gaps by approaches. One of the most commonly used approaches for toxicity assessment of small datasets is the Quantitative Structure-Activit...
Quantitative structure-activity relationship (QSAR) modeling is a powerful tool for drug discovery, yet the lack of interpretability of commonly used QSAR models hinders their application in molecular design. We propose a similarity-based regression ...
Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
Jun 8, 2024
This Special Issue contains articles on applications of various new approach methodologies (NAMs) in the field of toxicology and risk assessment. These NAMs include in vitro high-throughput screening, quantitative structure-activity relationship (QSA...
Fungicide mixtures are an effective strategy in delaying the development of fungicide resistance. In this research, a fixed ratio ray design method was used to generate fifty binary mixtures of five fungicides with diverse modes of action. The intera...
Antimicrobial agents and chemotherapy
May 29, 2024
In order to predict the anti-trypanosome effect of carbazole-derived compounds by quantitative structure-activity relationship, five models were established by the linear method, random forest, radial basis kernel function support vector machine, lin...
In recent years, alternative animal testing methods such as computational and machine learning approaches have become increasingly crucial for toxicity testing. However, the complexity and scarcity of available biomedical data challenge the developme...
This study explores the research area of drug solubility in lipid excipients, an area persistently complex despite recent advancements in understanding and predicting solubility based on molecular structure. To this end, this research investigated no...