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.

We hypothesize that berberine has broad-spectrum antibacterial properties, along with potency that is comparable to current broad-spectrum antibiotics that are commercially available. Here, we screened berberine against four strains of bacteria and evaluated its antimicrobial activity against five broad-spectrum antibiotics from different classes to better quantify berberine’s antibacterial activity and compare its efficacy as an antibacterial agent to the broad-spectrum antibiotics. Our results indicated that berberine had strain-selective cytotoxic effects and was significantly less potent than most of the broad-spectrum antibiotics

The purpose of the study was to determine whether graph-based machine learning techniques, which have increased prevalence in the last few years, can accurately classify data into one of many clusters, while requiring less labeled training data and parameter tuning as opposed to traditional machine learning algorithms. The results determined that the accuracy of graph-based and traditional classification algorithms depends directly upon the number of features of each dataset, the number of classes in each dataset, and the amount of labeled training data used.

Irrespective of the final application of a molecule, synthetic accessibility is the rate-determining step in discovering and developing novel entities. However, synthetic complexity is challenging to quantify as a single metric, since it is a composite of several measurable metrics, some of which include cost, safety, and availability. Moreover, defining a single synthetic accessibility metric for both natural products and non-natural products poses yet another challenge given the structural distinctions between these two classes of compounds. Here, we propose a model for synthetic accessibility of all chemical compounds, inspired by the Central Limit Theorem, and devise a novel synthetic accessibility metric assessing the overall feasibility of making chemical compounds that has been fitted to a Gaussian distribution.

Plants, and all other multi-cellular organisms, develop through the coordinated action of many sets of genes. The authors here investigate the genes, in a class named KNOX, potentially responsible for organizing a certain part of Aquilegia (columbine) flowers called petal spurs. Through the technique Reverse Transcription-Polymerase Chain Reaction (RT-PCR), they find that certain KNOX genes are expressed non-uniformly in petal spurs, suggesting that they may be involved, perhaps in a cell-specific manner. This research will help guide future efforts toward understanding how many beautiful flowers develop their unique shapes.

Major depressive disorder (MDD) is a prevalent mood disorder. The direct causes and biological mechanisms of depression still elude understanding, though genetic factors have been implicated. This study looked to identify the mechanism behind the aberrant response to the dexamethasone suppression test (DST) displayed by MDD patients, in which they display a lack of cortisol suppression. Analysis revealed several pro-inflammatory genes that were significant and differentially expressed between affected and non-affected groups in response to the DST. Looking at ways to decrease the inflammatory response could have implications for treatment and may explain why some people treated for depression still display symptoms or may lead researchers to different classes of drugs for treatment.

Access to green space—an area of grass, trees, or other vegetation set apart for recreational or aesthetic purposes in an urban environment—and clean drinking water can be unequally distributed in urban spaces, which are often associated with income inequality. Little is known about public drinking water and green space inequities in the Bay Area. For our study, we sought to understand how public park access, drinking fountain access, and the quality of public drinking water differ across income brackets in the Bay Area. Though we observed smaller-scale instances of inequalities, in the park distribution in the Bay Area as a whole, and in the Southern Bay’s water quality and park distribution, our results indicate that other factors could be influencing water quality, and park and fountain access in the Bay Area.

This study aimed to determine whether the life cycle stages, or phenophases, of some plants in the urban environment of Central Park, New York, differ from the typical phenophases of the same plant species. The authors hypothesized that the phenophases of the thirteen plants we studied would differ from their typical phenophases due to the urban heat island effect. Although the phenophases of five plants matched up with typical trends, there were distinct changes in the phenophases of the other eight, possibly resulting from the urban heat island effect.

Research relating to freshwater acidification is minimal, so the impact of aquatic plants, Anubias barteri var. congensis and Anubias barteri var. nana, on minimizing changes in pH was explored in an ecosystem in Northern California. Creek water samples, with and without the aquatic plants, were exposed to dry ice to simulate carbon emissions and the pH was monitored over an eight-hour period. There was a 25% difference in the observed pH based on molar hydrogen ion concentration between the water samples with plants and those without plants, suggesting that aquatic plants have the potential to limit acidification to some extent. These findings can guide future research to explore the viable partial solution of aquatic plants in combating freshwater acidification.

In this article, the authors systematically study whether the type of a star is correlated with the number of planets it can support. Their study shows that medium-sized stars are likely to support more than one planet, just like the case in our solar system. They predict that, of the hundreds of planets beyond our solar system, 6% might be habitable. As humans work to travel further and further into space, some of those might truly be suited for human life.