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

Symmetry between Structure–Antibacterial Effect of Polymers Functionalized with Phosphonium Salts

In actual context, when the terms of biomass and bioenergy are extensively used, it becomes clear that the comparative study of some biopolymers, such as cellulose and chitosan, can offer a large usage range, based on the scientific progress obtained in the biomaterials field. Starting from the structural similarity of these two polymers, we synthesized composite materials by grafting on their surface biocide substances (phosphonium salts). After testing the biocidal effect, we can conclude that the antibacterial effect depends on the ratio of support to phosphonium salt, influenced by the interaction between the cationic component of the biocides and by the anionic component of the bacterial cellular membrane. It was also observed that for the materials obtained by cellulose functionalization with tri-n-butyl-hexadecyl phosphonium bromide, the bacterial effect on E. coli strain was much better when chitosan was used as the support material

Symmetry between Structure–Antibacterial Effect of Polymers Functionalized with Phosphonium Salts

In actual context, when the terms of biomass and bioenergy are extensively used, it becomes clear that the comparative study of some biopolymers, such as cellulose and chitosan, can offer a large usage range, based on the scientific progress obtained in the biomaterials field. Starting from the structural similarity of these two polymers, we synthesized composite materials by grafting on their surface biocide substances (phosphonium salts). After testing the biocidal effect, we can conclude that the antibacterial effect depends on the ratio of support to phosphonium salt, influenced by the interaction between the cationic component of the biocides and by the anionic component of the bacterial cellular membrane. It was also observed that for the materials obtained by cellulose functionalization with tri-n-butyl-hexadecyl phosphonium bromide, the bacterial effect on E. coli strain was much better when chitosan was used as the support material

Cutaneous Manifestations in SARS-CoV-2 Infection—A Series of Cases from the Largest Infectious Diseases Hospital in Western Romania

(1) Background: SARS-CoV-2 infection, which appeared as an isolated epidemic outbreak in December 2019, proved to be so contagious that, within 3 months, the WHO declared COVID-19 a pandemic. For one year (pre-vaccination period), the virus acted unhindered and was highly contagious, with a predominantly respiratory-oriented aggression. Although this lung damage, responsible for the more than 3,090,025 deaths, has provided sufficient data to facilitate the understanding of pathogenic mechanisms, other observation data, which meet the quality of emerging clinical aspects, such as rashes, remain without well-defined etiopathogenic support or a well-contoured clinical framework. (2) Methods and Results: We followed the occurrence of cutaneous manifestations in patients hospitalized during the second and third outbreak of SARS-CoV-2 in the main clinics of infectious diseases of our county, Timis, and recorded laboratory investigations and clinical evolution for five suggestive cases. (3) Conclusions: The presented cases, added to many other present and future clinical observations, will allow for better knowledge and understanding of SARS-CoV-2 infection, a requirement that has become a global priority for the entire medical and scientific community