Evaluating synthetic accessibility of molecules is an integral component of the drug discovery process. While the application of machine learning models to predict whether small molecules are easy or hard to synthesize has gained attention recently, predetermined thresholds and data set imbalances present challenges for these binary classification approaches. In this study, we introduce a novel multiclass fold-ensembled classification approach to predict the minimum number of steps needed to synthesize a small molecule.
View Article and Find Full Text PDFJ Bone Joint Surg Am
November 2024
Background: Fractures of the thoracic and lumbar spine are increasingly common. Although it is known that such fractures may elevate the risk of near-term morbidity, the natural history of patients who sustain such injuries remains poorly described. We sought to characterize the natural history of patients treated for thoracolumbar fractures and to understand clinical and sociodemographic factors associated with survival.
View Article and Find Full Text PDFBackground: Glossopharyngeal neuralgia (GPN) is a rare condition typically manifesting as paroxysms of sharp, lancinating pain localized to the middle ear and auditory canal, base of the tongue, tonsillar fossa, and region just inferior to the angle of the mandible. Vascular compression is a common etiology, and microvascular decompression (MVD) has been established as a safe and efficacious treatment in adults. With the exception of one report of an adult patient undergoing the procedure for symptomatology that began in adolescence, there are no published cases of MVD for GPN in pediatric patients to the author's knowledge.
View Article and Find Full Text PDFBackground: Hereditary angioedema (HAE) is clinically characterized by recurrent attacks of subcutaneous and submucosal swelling.
Objective: To investigate real-world timing, potential barriers, and impact of delaying on-demand treatment (OD) of HAE attacks.
Methods: Patients with HAE (type I or II) aged 12 years or older with more than or equal to 1 treated (Treated Cohort) or untreated (Untreated Cohort) attack in the past 3 months were recruited by the US HAE Association.
This study introduces a green and sustainable method for synthesising ammonium nitrate (NHNO) using plasma activated water (PAW). Nitrate ions () were generated via air plasma treatment, and ammonium ions () were introduced using low pressure ammonia (NH₃) plasma exposure to nitrate-rich PAW in frozen form to produce NHNO. Results demonstrated that process parameters, including NH₃ gas pressure, applied voltage, and treatment time, significantly influenced PAW properties, with NH₃ plasma treatment time showing the most substantial impact.
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