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.
Engineered bacteria that degrade oil are currently being considered as a safe option for the treatment of oil spills. For this approach to be successful, the bacteria must effectively express oil-degrading genes they uptake as part of an external genoming vehicle called a "plasmid". Using a computational approach, the authors investigate plasmid-bacterium compatibility to find pairs that ensure high levels of gene expression.
In healthy ecosystems, organisms interact in a relationship that helps maintain one another's existence. Stress can disrupt this interaction, compromising the survival of some of the members of such relationships. Here, the authors investigate the effect of stress on the interaction between anemones and their microbiome. Their study suggests that stress changes the composition of the surface microbiome of the anemone D. lineata, which is accompanied by an increase in mucus secretion. Future research into the composition of this stress-induced mucus might reveal useful antimicrobial properties.
In the field of ecology, little is known about how plant communities originate. Through the process of characterizing dunes, mounds of sand formed by the wind, and their plant communities we can get to know the physiognomy and floristic composition of the territory. Based on the hypothesis that dune flora can emerge from seed islands: holes in the sand 6 cm deep containing a mixture of seeds, broken branches of shrubbery, and rabbit feces, during spring, the authors determined the composition of 20 seed islands in the sand dunes of Concon, Chile and measured how many seeds germinated in each one.
In this study the author undertakes a careful characterization of a special type of chemical reaction, called an oscillating Belousov-Zhabotinsky (or B-Z) reaction, which has a number of existing applications in biomedical engineering as well as the potential to be useful in future developments in other fields of science and engineering. Specifically, she uses experimental measurements in combination with computational analysis to investigate whether the reaction is cohesive – that is, whether the oscillations between chemical states will remain consistent or change over time as the reaction progresses. Her results indicate that the reaction is not cohesive, providing an important foundation for the development of future technologies using B-Z reactions.
Vibrato, defined as a rapid and subtle oscillation in pitch, is a technique that is commonly used by musicians to add expression and colour to notes. However, on stringed instruments, there are certain notes (open string notes) on which it is impossible to perform the technique. Without vibrato, they can sound angular and unpleasant, especially when juxtaposed against other notes played with vibrato. String players therefore use an alternative to achieve the same vibrato effect on the open string — a technique referred to as “open string vibrato”. While the technique is widely used, it is unknown how much of a physical effect it has on the sound waves produced, if any at all. The purpose of this study is to analyse open string vibrato using a statistical approach to provide evidence to characterize the physical effect of the technique, and then compare it to normal vibrato. We hypothesised that it would have a noticeable and measurable effect on the sound waves produced because of the technique’s widespread usage. To test this, notes, with and without either open string vibrato or normal vibrato, were recorded on the violin. We analyzed the audio recordings using a computational and statistical approach. The results of the study partially agreed with our hypothesis: while the technique has an observable physical effect on the sound waves, the effect is weaker than expected. We concluded that open string vibrato does work, but has quite a subtle effect, and thus should only be used when there is no other option.
The authors investigate the ability of machine learning models to developing new drug-like molecules by learning desired chemical properties versus simply generating molecules that similar to those in the training set.
To explore the parent-child relationship during college planning, authors surveyed high school juniors from two private schools (boarding school vs. non-boarding parochial school). After coding, survey answers indicate students at boarding schools were found to have greater fear of parental control and disappointment, while students at non-boarding parochial schoolexpressed a greater need for parental assistance.
In this study, the authors investigate the demographic indicators for voter shift between the 2016 and 2020 presidential elections based on demographic data put through a K-nearest neighbors classification algorithm and Principal Component Analysis.
Human immunodeficiency virus (HIV), which affects tens of millions of individuals worldwide, can lead to acquired immunodeficiency syndrome (AIDS). While there is currently no cure for HIV, the development of small molecule antiretroviral agents has greatly improved the prognosis of infected individuals, especially in developed countries. Here, the authors employ homology modeling and molecular docking towards the identification of novel rilpivirine analogs that retain high binding affinity to clinically relevant rilpivirine-resistant mutations of the HIV reverse transcriptase enzyme.
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