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Development of a novel machine learning platform to identify structural trends among NNRTI HIV-1 reverse transcriptase inhibitors

Ashok et al. | Jun 24, 2022

Development of a novel machine learning platform to identify structural trends among NNRTI HIV-1 reverse transcriptase inhibitors

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.

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Risk factors contributing to Pennsylvania childhood asthma

Li et al. | Oct 30, 2024

Risk factors contributing to Pennsylvania childhood asthma
Image credit: The authors

Asthma is one of the most prevalent chronic conditions in the United States. But not all people experience asthma equally, with factors like healthcare access and environmental pollution impacting whether children are likely to be hospitalized for asthma's effects. Li, Li, and Ruffolo investigate what demographic and environmental factors are predictive of childhood asthma hospitalization rates across Pennsylvania.

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