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Prediction of molecular energy using Coulomb matrix and Graph Neural Network

Hazra et al. | Feb 01, 2022

Prediction of molecular energy using Coulomb matrix and Graph Neural Network

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.

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Reactivity-informed design, synthesis, and Michael addition kinetics of C-ring andrographolide analogs

Zhou et al. | Nov 17, 2022

Reactivity-informed design, synthesis, and Michael addition kinetics of C-ring andrographolide analogs

Here, based on the identification of androgapholide as a potential therapeutic treatment against cancer, Alzheimer's disease, diabetes, and multiple sclerosis, due to its ability to inhibit a signaling pathway in immune system function, the authors sought ways to optimize the natural product human systems by manipulating its chemical structure. Through the semisynthesis of a natural product along with computational studies, the authors developed an understanding of the kinetic mechanisms of andrographolide and semisynthetic analogs in the context of Michael additions.

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Tap water quality analysis in Ulaanbaatar City

Munkhbat et al. | Sep 25, 2022

Tap water quality analysis in Ulaanbaatar City

There have been several issues concerning the water quality in Ulaanbaatar, Mongolia in the past few years. This study, we collected 28 samples from 6 districts of Ulaanbaatar to check if the water supply quality met the standards of the World Health Organization, the Environmental Protection Agency, and a Mongolian National Standard. Only three samples fully met all the requirements of the global standards. Samples in Zaisan showed higher hardness (>120 ppm) and alkalinity levels (20–200 ppm) over the other districts in the city. Overall, the results show that it is important to ensure a safe and accessible water supply in Ulaanbaatar to prevent future water quality issues.

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Pancreatic Adenocarcinoma: An Analysis of Drug Therapy Options through Interaction Maps and Graph Theory

Gupta et al. | Feb 04, 2014

Pancreatic Adenocarcinoma: An Analysis of Drug Therapy Options through Interaction Maps and Graph Theory

Cancer is often caused by improper function of a few proteins, and sometimes it takes only a few proteins to malfunction to cause drastic changes in cells. Here the authors look at the genes that were mutated in patients with a type of pancreatic cancer to identify proteins that are important in causing cancer. They also determined which proteins currently lack effective treatment, and suggest that certain proteins (named KRAS, CDKN2A, and RBBP8) are the most important candidates for developing drugs to treat pancreatic cancer.

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Ground-based Follow-up Observations of TESS Exoplanet Candidates

Tang et al. | May 29, 2020

Ground-based Follow-up Observations of  TESS Exoplanet Candidates

The goal of this study was to further confirm, characterize, and classify LHS 3844 b, an exoplanet detected by the Transiting Exoplanet Survey Satellite (TESS). Additionally, we strove to determine the likeliness of LHS 3844 b and similar planets as qualified candidates for observation with the James Webb Space Telescope (JWST).

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The analysis of the antimicrobial benefits of Populus balsamifera

Breen et al. | Sep 22, 2021

The analysis of the antimicrobial benefits of <em>Populus balsamifera</em>

In this study, the authors investigated the antimicrobial properties of the tree species, Populus balsamifera. It was observed that the extract of the buds of P. balsamifera was highly effective against gram-positive bacteria. This helps to indicate the potential use of P. balsamifera in the medical field to eliminate gram-positive bacteria.

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Phytochemical Analysis of Amaranthus spinosus Linn.: An in vitro Analysis

Sharma et al. | Mar 20, 2021

Phytochemical Analysis of <em>Amaranthus spinosus</em> Linn.: An <em>in vitro</em> Analysis

Mainstream cancer treatments, which include radiotherapy and chemotherapeutic drugs, are known to induce oxidative damage to healthy somatic cells due to the liberation of harmful free radicals. In order to avert this, physiological antioxidants must be complemented with external antioxidants. Here the authors performed a preliminary phytochemical screen to identify alkaloids, saponins, flavonoids, polyphenols, and tannins in all parts of the Amaranthus spinosus Linn. plant. This paper describes the preparation of this crude extract and assesses its antioxidant properties for potential use in complementary cancer treatment.

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The impact of genetic analysis on the early detection of colorectal cancer

Agrawal et al. | Aug 24, 2023

The impact of genetic analysis on the early detection of colorectal cancer

Although the 5-year survival rate for colorectal cancer is below 10%, it increases to greater than 90% if it is diagnosed early. We hypothesized from our research that analyzing non-synonymous single nucleotide variants (SNVs) in a patient's exome sequence would be an indicator for high genetic risk of developing colorectal cancer.

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A Data-Centric Analysis of “Stop and Frisk” in New York City

Bhat et al. | Apr 18, 2021

A Data-Centric Analysis of “Stop and Frisk” in New York City

The death of George Floyd has shed light on the disproportionate level of policing affecting non-Whites in the United States of America. To explore whether non-Whites were disproportionately targetted by New York City's "Stop and Frisk" policy, the authors analyze publicly available data on the practice between 2003-2019. Their results suggest African Americans were indeed more likely to be stopped by the police until 2012, after which there was some improvement.

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An Analysis of the Mathematical Accuracy of Perspective in Paintings

Grewal et al. | Dec 13, 2019

An Analysis of the Mathematical Accuracy of Perspective in Paintings

Here the authors investigate whether there are mathematical inaccuracies of perspective in artists' paintings that are undetectable with our naked eyes. Using the cross-ratio method, they find that there are three significant errors in various famous paintings which increase as the structures in the paintings recede from the viewer.

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