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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.

The diagnosis of malaria remains one of the major hurdles to eradicating the disease, especially among poorer populations. Here, the authors use machine learning to improve the accuracy of deep learning algorithms that automate the diagnosis of malaria using images of blood smears from patients, which could make diagnosis easier and faster for many.

Triggered largely by the warming and pollution of oceans, corals are experiencing bleaching and a variety of diseases caused by the spread of bacteria, fungi, and viruses. Identification of bleached/diseased corals enables implementation of measures to halt or retard disease. Benthic cover analysis, a standard metric used in large databases to assess live coral cover, as a standalone measure of reef health is insufficient for identification of coral bleaching/disease. Proposed herein is a solution that couples machine learning with crowd-sourced data – images from government archives, citizen science projects, and personal images collected by tourists – to build a model capable of identifying healthy, bleached, and/or diseased coral.

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.

Machine learning algorithms are becoming increasingly popular for data crunching across a vast area of scientific disciplines. Here, the authors compare two machine learning algorithms with respect to accuracy and user-friendliness and find that random forest algorithms outperform logistic regression when applied to the same dataset.

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).

The authors combine fine needle aspiration biopsy and machine learning algorithms to develop a breast cancer detection method suitable for resource-constrained regions that lack access to mammograms.

The authors looked at different factors, such as age, pre-existing conditions, and geographic region, and their ability to predict what an individual's health insurance premium would be.

Using machine learning to predict the risk of algae bloom

The authors use machine learning and electroencephalogram data to propose a method for improving epilepsy diagnosis.