AI is a viable alternative to high throughput screening: a 318-target study

: High throughput screening (HTS) is routinely used to identify bioactive small molecules. This requires physical compounds, which limits coverage of accessible chemical space. Computational approaches combined with vast on-demand chemical libraries can access far greater chemical space, provided that the predictive accuracy is sufficient to identify useful molecules. Through the largest and most diverse virtual HTS campaign reported to date, comprising 318 individual projects, we demonstrate that our AtomNet® convolutional neural network successfully finds novel hits across every major therapeutic area and protein class. We address historical limitations of computational screening by demonstrating success for target proteins without known binders, high-quality X-ray crystal structures, or manual cherry-picking of compounds. We show that the molecules selected by the AtomNet® model are novel drug-like scaffolds rather than minor modifications to known bioactive compounds. Our empirical results suggest that computational methods can substantially replace HTS as the first step of small-molecule drug discovery

The Impact of active social media use on the mental health of the older adults (Preprint)

BACKGROUND With the rising population age and the development of information technology in China, a growing number of older adults use social media as a means of social participation. The impact of posting on WeChat Moments on the mental health of older adults is worthy of attention. OBJECTIVE The aim of this study is to identify posting on WeChat Moments as an active social media use and analyze its impact on the mental health of older adults. METHODS Using the survey data from the 2018 China Health and Retirement Longitudinal Study, we defined posting on WeChat Moments as an active social media use and used propensity score matching to analyze the impact of such posting on the mental health of older adults. RESULTS The results of the study showed that posting significantly improved the depression, self-rated health, and health satisfaction of older adults, implying that older adults who used WeChat and posted on WeChat Moments benefited from the active social media use. Heterogeneity analysis showed that the female older-adult population and the younger older-adult population derived the most mental health benefit from posting on WeChat Moments. CONCLUSIONS The government should help older adults actively integrate into digital life at the policy level and guide them to use social media rationally and scientifically. </sec

A mini review of reinfection with the SARS‐CoV‐2 Omicron variant

Abstract Background COVID‐19 has caused severe morbidity and mortality worldwide. After the end of the dynamic zero‐COVID policy in China in December, 2022, concerns regarding reinfection were raised while little was known due to the lack of surveillance data in this country. Aims This study reviews the probability, risk factors, and severity of severe acute respiratory syndrome coronavirus 2 Omicron variant reinfection, as well as the interval between infections, risk of onward transmission by reinfected cases, and the role of booster vaccination against reinfection. Sources References for this review were identified through searches of PubMed and Web of Science up to September 24, 2023. Results The rate of reinfection ranges from 3.1% to 13.0%. Factors associated with a higher risk of reinfection include being female, having comorbidities, and being unvaccinated. Reinfection with the BA.4 or BA.5 variant occurs approximately 180 days after the initial infection. Reinfections are less clinically severe than primary infections, and there is evidence of lower transmissibility. The debate surrounding the effectiveness and feasibility of booster vaccinations in preventing reinfection continues. Conclusions The reinfection rate during the Omicron epidemic is significantly higher than in previous epidemic periods. However, the symptoms and infectivity of reinfection were weaker than those of the prior infection. Medical staff and individuals at high risk of reinfection should be vigilant. The efficacy of booster vaccinations in reducing reinfection is currently under debate