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.

Based on the success of deep learning, recent works have attempted to develop a waste classification model using deep neural networks. This work presents federated learning (FL) for a solution, as it allows participants to aid in training the model using their own data. Results showed that with less clients, having a higher participation ratio resulted in less accuracy degradation by the data heterogeneity.

Here, recognizing the recognizing the growing threat of non-biodegradable plastic waste, the authors investigated the ability to use a modified enzyme identified in bacteria to decompose polyethylene terephthalate (PET). They used simulations to screen and identify an optimized enzyme based on machine learning models. Ultimately, they identified a potential mutant PETases capable of decomposing PET with improved thermal stability.

As levels of food waste continue to rise, it is essential to find improved techniques of prolonging the shelf life of produce. The authors aimed to find a simple, yet effective, method of slowing down spoilage in tomatoes. Linear regression analysis revealed that the tomatoes soaked salt water and not dried displayed the lowest correlation between time and spoilage, confirming that this preparation was the most effective.

Molecular dynamics (MD) simulations are a great tool to model and study complex biological systems. In this paper, the authors use MD simulations to construct and simulate a model of the periplasmic space, the peptidoglycan layer and its associated proteins, in an Escherichia coli cell.

In this study, the authors observe if the symptoms of Rett Syndrome, a neurodegenerative disease in humans, are reflected in Drosophila melanogaster. This was achieved by differentiating the behavior and physical aspects of wild-type flies from flies expressing the full-length MeCP2 gene and the mutated MeCP2 gene (R106W). After conducting these experiments, some of the Rett Syndrome symptoms were recapitulated in Drosophila, and a subset of those were partially ameliorated by the introduction of pifithrin-alpha.

This study hypothesized that a machine learning model could accurately predict the severity of California wildfires and determine the most influential meteorological factors. It utilized a custom dataset with information from the World Weather Online API and a Kaggle dataset of wildfires in California from 2013-2020. The developed algorithms classified fires into seven categories with promising accuracy (around 55 percent). They found that higher temperatures, lower humidity, lower dew point, higher wind gusts, and higher wind speeds are the most significant contributors to the spread of a wildfire. This tool could vastly improve the efficiency and preparedness of firefighters as they deal with wildfires.

Oxidative damage and neuro-inflammation were the key pathways implicated in the pathogenesis of Alzheimer’s disease. In this study, 30 natural extracts from plant roots and leaves with extensive anti-inflammatory and anti-oxidative properties were consumed by Drosophila melanogaster. Several assays were performed to evaluate the efficacy of these combinational extracts on delaying the progression of Alzheimer’s disease. The experimental group showed increased motor activity, improved associative memory, and decreased lifespan decline relative to the control group.

The authors trained a machine learning model to detect kidney stones based on characteristics of urine. This method would allow for detection of kidney stones prior to the onset of noticeable symptoms by the patient.

The authors created a board game to teach young children about healthy eating habits to see whether an interactive and family-oriented method would be effective at introducing and maintaining a love for fruits and veggies. Results showed that children developed a liking for fruits and vegetables, and none regressed. Half maintained their level of enjoyment for fruits and vegetables during the research period, while the other half had a positive increase. The results show that a simple interactive game can shape how young children relate to food and encourage them to maintain healthy habits.