International journal of pharmaceutics
May 18, 2024
A novel approach based on supervised machine-learning is proposed to predict the solubility of drugs and drug-like molecules in mixtures of organic solvents. Similar to quantitative structure-property relationship (QSPR) models, different solvent typ...
Skin sensitization is increasingly becoming a significant concern in the development of drugs and cosmetics due to consumer safety and occupational health problems. methods have emerged as alternatives to traditional animal testing due to ethical a...
UNLABELLED: Global challenges presented by multidrug-resistant infections have stimulated the development of new treatment strategies. We reported that outer membrane protein W (OmpW) is a potential therapeutic target in . Here, a library of 11,648 ...
Journal of chemical information and modeling
May 3, 2024
The intricate nature of the blood-brain barrier (BBB) poses a significant challenge in predicting drug permeability, which is crucial for assessing central nervous system (CNS) drug efficacy and safety. This research utilizes an innovative approach, ...
Journal of computer-aided molecular design
May 1, 2024
Covalent inhibition offers many advantages over non-covalent inhibition, but covalent warhead reactivity must be carefully balanced to maintain potency while avoiding unwanted side effects. While warhead reactivities are commonly measured with assays...
International journal of biological macromolecules
Apr 30, 2024
GRK5 holds a pivotal role in cellular signaling pathways, with its overexpression in cardiomyocytes, neuronal cells, and tumor cells strongly associated with various chronic degenerative diseases, which highlights the urgent need for potential inhibi...
Journal of chemical information and modeling
Apr 19, 2024
Artificial intelligence is expected to help identify excellent candidates in drug discovery. However, we face a lack of data, as it is time-consuming and expensive to acquire raw data perfectly for many compounds. Hence, we tried to develop a novel q...
This study aims to investigate the passive diffusion of protein kinase inhibitors through the blood-brain barrier (BBB) and to develop a model for their permeability prediction. We used the parallel artificial membrane permeability assay to obtain ...
The joint toxicity effects of mixtures, particularly reproductive toxicity, one of the main causes of aquatic ecosystem degradation, are often overlooked as it is impractical to test all mixtures. This study developed and evaluated the following mode...
The extensive use of various pesticides in the agriculture field badly affects both chickens and humans, primarily through residues in food products and environmental exposure. This study offers the first quantitative structure-toxicity relationship ...