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

Increased Frequency of Hand Hygiene and Other Infection Prevention Practices Correlates with Reduced Surgical Wound Infection Rates in Spinal Surgery during the COVID-19 Pandemic

Background: Due to the COVID-19 pandemic outbreak, many changes were done in the hospital practice, and new guidelines were issued in order to contain the infection spread. One of the most common measures is represented by a correct and frequent hand washing. Recently, an association between increased adherence to hand hygiene (HH) protocols and reduction in hospital infections was documented however no studies about the surgical wound infection rate were reported in the Literature. Methods: The present study represents a multicentric retrospective epidemiological study. The HH compliance rate was recorded through direct observations by trained nurses, 24 h a day. The primary outcome was HH compliance rate. The association of HH with spinal surgical wound infections was the secondary outcome. Results: We reported a compliance to HH practices during the pandemic period of 85.2% compared with 57% observed during 2019. Our analysis showed an overall surgical wound infection reduction of 66.6% during the hospital stay in the pandemic period. Conclusion: Hand hygiene has always been considered one of the most effective, reproducible and low-cost weapons to deal with hospital infections. The good health habits acquired during the COVID-19 pandemic should be maintained even after the virus is eradicated