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.

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.

Saccharomyces cerevisiae yeast is used to produce bioethanol, an alternative to fossil fuels. In this study, authors take advantage of this well studied yeast by genetically engineering them to increase fatty acid biosynthesis and culturing in a cost-effective wastewater based medium; potentially providing a sustainable alternative to petrochemicals.

With molecular energy being an integral element to the study of molecules and molecular interactions, computational methods to determine molecular energy are used for the preservation of time and resources. However, these computational methods have high demand for computer resources, limiting their widespread feasibility. The authors of this study employed machine learning to address this disadvantage, utilizing neural networks trained on different representations of molecules to predict molecular properties without the requirement of computationally-intensive processing. In their findings, the authors determined the Feedforward Neural Network, trained by two separate models, as capable of predicting molecular energy with limited prediction error.

In this study, the authors investigated the time-dependent cytokine secretion ability of phyto-hemagglutinin (PHA)-activated T cells derived from human peripheral (PB) and cord blood (CB). They hypothesized that the anti-inflammatory cytokine, IL-10, and pro-inflammatory cytokine, TNFα, levels would be higher in PHA-activated T cells obtained from PB as compared to the levels obtained from CB and would decrease over time. Upon PHA-activation, the IL-10 levels were relatively high while the TNFα levels decreased, making these findings applicable in therapeutic treatments e.g., rheumatoid arthritis, psoriasis, and organ transplantation.

Pancreatic ductal adenocarcinoma (PDAC) is the most common form of pancreatic cancer, with early diagnosis and treatment challenges. When any of the genes KRAS, SMAD4, TP53, and BRCA2 are heavily mutated, they correlate with PDAC progression. Cellular stress, partly regulated by the gene SERPINA6, also correlates with PDAC progression. When SERPINA6 is highly expressed, corticosteroid-binding globulin inhibits the effect of the stress hormone cortisol. In this study, the authors explored whether there is an inverse correlation between the expression of SERPINA6 and PDAC-linked genes.

Current drug discovery processes can cost billions of dollars and usually take five to ten years. People have been researching and implementing various computational approaches to search for molecules and compounds from the chemical space, which can be on the order of 1060 molecules. One solution involves deep generative models, which are artificial intelligence models that learn from nonlinear data by modeling the probability distribution of chemical structures and creating similar data points from the trends it identifies. Aiming for faster runtime and greater robustness when analyzing high-dimensional data, we designed and implemented a Hybrid Quantum-Classical Generative Adversarial Network (QGAN) to synthesize molecules.

Machine learning and deep learning techniques can be used to predict the early onset of breast cancer. The main objective of this analysis was to determine whether machine learning algorithms can be used to predict the onset of breast cancer with more than 90% accuracy. Based on research with supervised machine learning algorithms, Gaussian Naïve Bayes, K Nearest Algorithm, Random Forest, and Logistic Regression were considered because they offer a wide variety of classification methods and also provide high accuracy and performance. We hypothesized that all these algorithms would provide accurate results, and Random Forest and Logistic Regression would provide better accuracy and performance than Naïve Bayes and K Nearest Neighbor.

Non-nucleoside reverse transcriptase inhibitors (NNRTIs) are allosteric inhibitors that bind to the HIV reverse transcriptase and prevent replication. Indolyl aryl sulfones (IAS) and IAS derivatives have been found to be highly effective against mutant strains of HIV-1 reverse transcriptase. Here, we analyzed molecules designed using aryl sulfone scaffolds paired to cyclic compounds as potential NNRTIs through the computational design and docking of 100 novel NNRTI candidates. Moreover, we explored the specific combinations of functional groups and aryl sulfones that resulted in the NNRTI candidates with the strongest binding affinity while testing all compounds for carcinogenicity. We hypothesized that the combination of an IAS scaffold and pyrimidine would produce the compounds with the best binding affinity. Our hypothesis was correct as the series of molecules with an IAS scaffold and pyrimidine exhibited the best average binding affinity. Additionally, this study found 32 molecules designed in this procedure with higher or equal binding affinities to the previously successful IAS derivative 5-bromo-3-[(3,5-dimethylphenyl)sulfonyl]indole-2-carboxyamide when docked to HIV-1 reverse transcriptase.

Plastic debris can disrupt marine ecosystems, spread contaminants, and take years to naturally degrade. In this study, Wu et al aim to establish an understanding of the scope of Williamston, Michigan’s microplastics problem, as well as to attempt to find the source of these plastics. Initially, the authors hypothesize that the Williamston Wastewater Treatment Plant was the primary contributor to Williamston’s microplastics pollution. Although they find a general trend of increasing concentrations of microplastics from upstream to downstream, they do not pinpoint the source of Williamston’s microplastics pollution in the present research.