This research optimized the adsorption performance of rice husk char (RHC4) for copper (Cu(II)) from an aqueous solution. Various physicochemical analyses such as Fourier transform infrared spectroscopy (FTIR), field-emission scanning electron micros...
Electronic nicotine delivery systems (ENDS) are regulated tobacco products and often contain flavor compounds. Given the concern of increased use and the appeal of ENDS by young people, evaluating the potential of flavors to induce DNA damage is impo...
The human ether-a-go-go-related gene (hERG) encodes a tetrameric potassium channel called Kv11.1. This channel can be blocked by certain drugs, which leads to long QT syndrome, causing cardiotoxicity. This is a significant problem during drug develop...
Journal of bioinformatics and computational biology
Jun 23, 2020
Membrane proteins play essential roles in modern medicine. In recent studies, some membrane proteins involved in ectodomain shedding events have been reported as the potential drug targets and biomarkers of some serious diseases. However, there are f...
There has been much recent interest in machine learning (ML) and molecular quantitative structure property relationships (QSPR). The present research evaluated modern ML-based methods implemented in commercial software (COSMOquick and Molecular Model...
Human ether-a-go-go-related gene (hERG) potassium channel blockage by small molecules may cause severe cardiac side effects. Thus, it is crucial to screen compounds for activity on the hERG channels early in the drug discovery process. In this study,...
Interdisciplinary sciences, computational life sciences
Jun 1, 2020
A novel coronavirus, called 2019-nCoV, was recently found in Wuhan, Hubei Province of China, and now is spreading across China and other parts of the world. Although there are some drugs to treat 2019-nCoV, there is no proper scientific evidence abou...
Secondary structure prediction approaches rely typically on models of equilibrium free energies that are themselves based on in vitro physical chemistry. Recent transcriptome-wide experiments of in vivo RNA structure based on SHAPE-MaP experiments pr...
The accurate modeling and prediction of small molecule properties and bioactivities depend on the critical choice of molecular representation. Decades of informatics-driven research have relied on expert-designed molecular descriptors to establish qu...
Natural products play a vital role in the drug discovery and development process as an important source of reliable and novel lead structures. But the existing criteria for drug leads were usually developed for synthetic compounds and cannot be direc...