Journal of chemical information and modeling
May 22, 2019
Traditionally, chemists have relied on years of training and accumulated experience in order to discover new molecules. But the space of possible molecules is so vast that only a limited exploration with the traditional methods can be ever possible. ...
Drug-induced rhabdomyolysis (DIR) is a serious adverse reaction and can be fatal. In the present study, we focused on the modeling and understanding of the molecular basis of DIR of small molecule drugs. A series of machine-learning models were devel...
The feasibility of using magnetic nano-zeolite (MNZ) to remove cesium and strontium from their binary corrosive solutions was investigated by considering the multi-variant/multi-objective nature of the process. RSM (Response Surface Methodology) and ...
BACKGROUND: Traditional methods for drug discovery are time-consuming and expensive, so efforts are being made to repurpose existing drugs. To find new ways for drug repurposing, many computational approaches have been proposed to predict drug-target...
Journal of environmental science and health. Part C, Environmental carcinogenesis & ecotoxicology reviews
Mar 1, 2019
Humans and wildlife inhabit a world with panoply of natural and synthetic chemicals. Alarmingly, only a limited number of chemicals have undergone comprehensive toxicological evaluation due to limitations of traditional toxicity testing. High-through...
The prediction of peptide-protein or protein-protein interactions (PPI) is a challenging task, especially if amino acid sequences are the only information available. Machine learning methods allow us to exploit the information content in PPI datasets...
Preventing biological contamination (biofouling) is key to successful development of novel surface and nanoparticle-based technologies in the manufacturing industry and biomedicine. Protein adsorption is a crucial mediator of the interactions at the ...
Journal of chemical theory and computation
Jan 7, 2019
Accurate force fields are crucial for molecular dynamics investigation of complex biological systems. Building accurate protein force fields from quantum mechanical (QM) calculations is challenging due to the complexity of proteins and high computati...
BACKGROUND: Previous studies have suggested deep learning to be a highly effective approach for screening lead compounds for new drugs. Several deep learning models have been developed by addressing the use of various kinds of fingerprints and graph ...
Ambient exposure to fine particulate matter (PM) is known to harm public health in China. Satellite remote sensing measurements of aerosol optical depth (AOD) were statistically associated with in-situ observations after 2013 to predict PM concentrat...
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.