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Developing anticholinergic drugs for the treatment of asthma with improved efficacy

Wong et al. | Jul 05, 2023

Developing anticholinergic drugs for the treatment of asthma with improved efficacy
Image credit: Wong et al.

Anticholinergics are used in treating asthma, a chronic inflammation of the airways. These drugs block human M1 and M2 muscarinic acetylcholine receptors, inhibiting bronchoconstriction. However, studies have reported complications of anticholinergic usage, such as exacerbated eosinophil production and worsened urinary retention. Modification of known anticholinergics using bioisosteric replacements to increase efficacy could potentially minimize these complications. The present study focuses on identifying viable analogs of anticholinergics to improve binding energy to the receptors compared to current treatment options. Glycopyrrolate (G), ipratropium (IB), and tiotropium bromide (TB) were chosen as parent drugs of interest, due to the presence of common functional groups within the molecules, specifically esters and alcohols. Docking score analysis via AutoDock Vina was used to evaluate the binding energy between drug analogs and the muscarinic acetylcholine receptors. The final results suggest that G-A3, IB-A3, and TB-A1 are the most viable analogs, as binding energy was improved when compared to the parent drug. G-A4, IB-A4, IB-A5, TB-A3, and TB-A4 are also potential candidates, although there were slight regressions in binding energy to both muscarinic receptors for these analogs. By researching the effects of bioisosteric replacements of current anticholinergics, it is evident that there is a potential to provide asthmatics with more effective treatment options.

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Sex differences in confidence and memory

Primack et al. | Oct 25, 2021

Sex differences in confidence and memory

In this work, the authors sought to provide an original experiment to investigate the conflict over whether males or females tend to exhibit greater accuracy or confidence in their memories. By using an online portal to obtain a convenience sample, the authors found that their results suggest that though males tend to be more confident regarding their memories, they may in fact remember fewer details. The authors suggest that these findings merit further research before making systematic changes regarding crime scene recall settings.

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Using data science along with machine learning to determine the ARIMA model’s ability to adjust to irregularities in the dataset

Choudhary et al. | Jul 26, 2021

Using data science along with machine learning to determine the ARIMA model’s ability to adjust to irregularities in the dataset

Auto-Regressive Integrated Moving Average (ARIMA) models are known for their influence and application on time series data. This statistical analysis model uses time series data to depict future trends or values: a key contributor to crime mapping algorithms. However, the models may not function to their true potential when analyzing data with many different patterns. In order to determine the potential of ARIMA models, our research will test the model on irregularities in the data. Our team hypothesizes that the ARIMA model will be able to adapt to the different irregularities in the data that do not correspond to a certain trend or pattern. Using crime theft data and an ARIMA model, we determined the results of the ARIMA model’s forecast and how the accuracy differed on different days with irregularities in crime.

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A land use regression model to predict emissions from oil and gas production using machine learning

Cao et al. | Mar 24, 2023

A land use regression model to predict emissions from oil and gas production using machine learning

Emissions from oil and natural gas (O&G) wells such as nitrogen dioxide (NO2), volatile organic compounds (VOCs), and ozone (O3) can severely impact the health of communities located near wells. In this study, we used O&G activity and wind-carried emissions to quantify the extent to which O&G wells affect the air quality of nearby communities, revealing that NO2, NOx, and NO are correlated to O&G activity. We then developed a novel land use regression (LUR) model using machine learning based on O&G prevalence to predict emissions.

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Jet optimization using a hybrid multivariate regression model and statistical methods in dimuon collisions

Chunduri et al. | Jun 09, 2024

Jet optimization using a hybrid multivariate regression model and statistical methods in dimuon collisions
Image credit: Chunduri, Srinivas and McMahan, 2024.

Collisions of heavy ions, such as muons result in jets and noise. In high-energy particle physics, researchers use jets as crucial event-shaped observable objects to determine the properties of a collision. However, many ionic collisions result in large amounts of energy lost as noise, thus reducing the efficiency of collisions with heavy ions. The purpose of our study is to analyze the relationships between properties of muons in a dimuon collision to optimize conditions of dimuon collisions and minimize the noise lost. We used principles of Newtonian mechanics at the particle level, allowing us to further analyze different models. We used simple Python algorithms as well as linear regression models with tools such as sci-kit Learn, NumPy, and Pandas to help analyze our results. We hypothesized that since the invariant mass, the energy, and the resultant momentum vector are correlated with noise, if we constrain these inputs optimally, there will be scenarios in which the noise of the heavy-ion collision is minimized.

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Machine Learning Algorithm Using Logistic Regression and an Artificial Neural Network (ANN) for Early Stage Detection of Parkinson’s Disease

Kar et al. | Oct 10, 2020

Machine Learning Algorithm Using Logistic Regression and an Artificial Neural Network (ANN) for Early Stage Detection of Parkinson’s Disease

Despite the prevalence of PD, diagnosing PD is expensive, requires specialized testing, and is often inaccurate. Moreover, diagnosis is often made late in the disease course when treatments are less effective. Using existing voice data from patients with PD and healthy controls, the authors created and trained two different algorithms: one using logistic regression and another employing an artificial neural network (ANN).

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Modeling Hartree-Fock approximations of the Schrödinger Equation for multielectron atoms from Helium to Xenon using STO-nG basis sets

Gangal et al. | Oct 05, 2023

Modeling Hartree-Fock approximations of the Schrödinger Equation for multielectron atoms from Helium to Xenon using STO-nG basis sets

The energy of an atom is extremely useful in nuclear physics and reaction mechanism pathway determination but is challenging to compute. This work aimed to synthesize regression models for Pople Gaussian expansions of Slater-type Orbitals (STO-nG) atomic energy vs. atomic number scatter plots to allow for easy approximation of atomic energies without using computational chemistry methods. The data indicated that of the regressions, sinusoidal regressions most aptly modeled the scatter plots.

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