9 research outputs found

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

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    : 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

    “Making Peace” with Bodies and Sexual Selves: Changes during COVID-19 among Adults in the United States

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    The COVID-19 pandemic has negatively impacted the physical and mental health of many and has necessitated widespread societal shifts, including changes to work and family activities. These changes have impacted individuals’ identity, including their sexual self-image and body image, yet research on perceptions of these changes is missing. This study reports on quantitative and qualitative data from an electronic survey with adults in the United States (N = 326) to examine these perceptions. Body appreciation did not significantly differ between demographic groups. Themes emerging from the qualitative results included changes in general self-image (becoming more restricted or disempowered), changes in sexual self-image (deepening, becoming more sexy/sexual, or less sexy/sexual), and changes in body image (positive, negative, and neutral). Our findings point to positive, negative, and neutral effects on sexual self-image and body image, implying that nuanced approaches are needed to understand how identity has transformed as a result of the COVID-19 pandemic

    An event-level examination of successful condom negotiation strategies among young women

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    This study examines the effect of condom negotiation strategies on condom use and partner type and substance use before sex as moderators of strategy effectiveness. Women reported their daily sexual behavior during the last month. Withholding sex was more strongly associated with condom use when utilized with a non-casual sex partner. Directly requesting condom use was more strongly and using deceptive reasons to influence condom use was less strongly related to condom use during substance use. Results underscore the importance of understanding the contexts in which condom negotiation strategies are successful in order to improve HIV/sexually transmitted infection prevention efforts among women

    Paediatric appendicitis: international study of management in the COVID-19 pandemic

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