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In this study, the authors use high-throughput virtual screening to design and evaluate a set of non-nucleoside reverse transcriptase inhibitors for binding affinity to the protein reverse transcriptase. These studies have important applications toward HIV therapies.

With advancements in machine learning a large data scale, high throughput virtual screening has become a more attractive method for screening drug candidates. This study compared the accuracy of molecular descriptors from two cheminformatics Mordred and PaDEL, software libraries, in characterizing the chemo-structural composition of 53 compounds from the non-nucleoside reverse transcriptase inhibitors (NNRTI) class. The classification model built with the filtered set of descriptors from Mordred was superior to the model using PaDEL descriptors. This approach can accelerate the identification of hit compounds and improve the efficiency of the drug discovery pipeline.

Molecules which bind to proteins that aggregate abnormally in neurodegenerative diseases could be promising drugs for these diseases. In this study, Zhang, Wu, Zhang, and Dang simulate the binding behavior of various molecules to screen for candidates which could be promising candidates for drug development.

Semantic segmentation - labelling each pixel in an image to a specific class- models require large amounts of manually labeled and collected data to train.

In this study, the authors investigate the antibacterial efficacy of penicillin G and its analogs amoxicillin, carbenicillin, piperacillin, cloxacillin, and ampicillin, against four species of bacteria. Results showed that all six penicillin-type antibiotics inhibit Staphylococcus epidermidis, Escherichia coli, and Neisseria sicca with varying degrees of efficacy but exhibited no inhibition against Bacillus cereus. Penicillin G had the greatest broad-spectrum antibacterial activity with a high radius of inhibition against S. epidermidis, E. coli, and N. sicca.

Berberine, a natural product alkaloid, and its analogs have a wide range of medicinal properties, including antibacterial and anticancer effects. Here, the authors explored a library of alkyl or aryl berberine analogs to probe binding to double-stranded and G-quadruplex DNA. They determined that the nature of the substituent, the position of the substituent, and the nucleic acid target affect the free energy of binding of berberine analogs to DNA and G-quadruplex DNA, however berberine analogs did not result in net stabilization of G-quadruplex DNA.

The "Uncanny Valley" is a phenomenon in which humans feel discomfort in the presence of objects that are almost, but not quite, human-like. In this study, the authors tested whether this phenomenon could be overcome by sharing a stressful experience with a humanoid robot. They found that human subjects more readily accepted a robot partner that they had previously shared a stressful experience with, suggesting a potential method for increasing the effectiveness of beneficial human-robot interactions by reducing the Uncanny Valley effect.

Physical therapy, especially for patients with spinal cord injuries, can be a difficult and tedious experience. This can result in negative health outcomes, such as patients dropping out of physical therapy or developing additional health problems. In this study, the authors develop and test a potential solution to these challenges: a mixed reality game called Skyfarer that replaces a standard physical therapy regimen with an immersive experience that can be shared with their friends and family. The findings of this study suggest that mixed reality games such as Skyfarer could be effective alternatives to conventional physical therapy.