Computational intelligence and neuroscience
Jun 24, 2022
Cancer has been found as a heterogeneous disease with various subtypes and aims to destroy the body's normal cells abruptly. As a result, it is essential to detect and prognosis the distinct type of cancer since they may help cancer survivors with tr...
This study constructed a new aqueous solubility dataset and a solubility regression model which was ensembled by GCN and machine learning models. Aqueous solubility is a key physiochemical property of small molecules in drug discovery. In the past fe...
Histone deacetylase (HDAC) 1, a member of the histone deacetylases family, plays a pivotal role in various tumors. In this study, we collected 7313 human HDAC1 inhibitors with bioactivities to form a dataset. Then, the dataset was divided into a trai...
As the number of hard-to-heal wound cases rises with the aging of the population and the spread of chronic diseases, health care professionals struggle to provide safe and effective care to all their patients simultaneously. This study aimed at prov...
BACKGROUND: Depression is a mental disorder affecting many people worldwide which has been exacerbated by the current pandemic. There is an urgent need for a reliable yet short scale for individuals to self-assess the risk of depression conveniently ...
In recent years, deep learning as a state-of-the-art machine learning technique has made great success in histopathological image classification. However, most of deep learning approaches rely heavily on the substantial task-specific annotations, whi...
Journal of chemical theory and computation
Jun 23, 2022
Virtual high-throughput screening (VHTS) and machine learning (ML) have greatly accelerated the design of single-site transition-metal catalysts. VHTS of catalysts, however, is often accompanied with a high calculation failure rate and wasted computa...
Journal of chemical information and modeling
Jun 23, 2022
Assessing whether compounds penetrate the brain can become critical in drug discovery, either to prevent adverse events or to reach the biological target. Generally, pre-clinical in vivo studies measuring the ratio of brain and blood concentrations (...
Early diagnosis, prioritization, screening, clustering, and tracking of patients with COVID-19, and production of drugs and vaccines are some of the applications that have made it necessary to use a new style of technology to involve, manage, and dea...
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