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

Exploring attitudes toward taxation of sugar-sweetened beverages in rural Michigan

Abstract Background While policies to address “obesity” have existed for decades, they have commonly focused on behavioral interventions. More recently, the taxation of sugar-sweetened beverages is gaining traction globally. This study sought to explore individuals’ attitudes and beliefs about sugar-sweetened beverages being taxed in a rural Michigan setting. Methods This qualitative study was conducted using critical policy analysis. Data were collected in 25 semi-structured, audio-recorded interviews with adult Michiganders. Following data collection, transcripts were coded into themes using NVivo software. Results Four themes emerged in participants’ perspectives regarding sugar-sweetened beverages being taxed: resistance, unfamiliarity, tax effects, and need for education. While some participants were unfamiliar with sugar-sweetened beverage taxes, many viewed taxation as a “slippery slope” of government intervention, which invoked feelings of mistrust. In addition, participants predicted a sugar-sweetened beverage tax would be ineffective at reducing intake, particularly among regular consumers, who were frequently perceived as mostly low income and/or of higher weight. Conclusions Further research is needed to explore perceptions of sugar-sweetened beverage taxes in different geographic areas in the USA to examine how perceptions vary. Policymakers should be aware of the potential implications of this health policy with respect to government trust and stigma towards lower income and higher-weight individuals.http://deepblue.lib.umich.edu/bitstream/2027.42/174040/1/41043_2021_Article_259.pd

Familial Factors Associating with Youth Physical Activity Using a National Sample

The purpose of this study was to examine the associations of familial and child-related factors with reported child physical activity using a representative sample of US children and adolescents. Data were analyzed from the combined 2017–2018 National Survey of Children’s Health. Household addresses were randomly selected within each US state. One parent within each household answered health and wellness questions pertaining to one randomly selected child (n = 37,392; 48.8% female; 6–17 years old). Weighted logistic regression models examined the independent and joint associations between family-level and child-level factors with a child meeting the 60 min of physical activity per day guideline. After controlling for confounders, higher levels of family resilience (odds ratio (OR) = 2.17; 95% confidence interval (CI): 1.35–3.49, p = 0.001), high event attendance (OR = 1.65; 95%CI: 1.18–2.31, p = 0.004), and high family income (OR = 1.84, 95%CI: 1.34–2.52, p < 0.001) significantly associated with higher odds of a child meeting the 60 min of physical activity per day guideline. Family generational status and adult education significantly modified the association between family resilience and child physical activity. Programs that develop family resilience and encourage parental attendance for their child’s events or activities may positively influence a child’s physical activity behaviors. Expanded or enhanced programming may be needed for lower income families