Identification of plasmids from sequencing data is an important and challenging problem related to antimicrobial resistance spread and other One-Health issues. We provide a new architecture for identifying plasmid contigs in fragmented genome assemblies built from short-read data. We employ graph neural networks (GNNs) and the assembly graph to propagate the information from nearby nodes, which leads to more accurate classification, especially for short contigs that are difficult to classify based on sequence features or database searches alone. We trained plASgraph2 on a data set of samples from the ESKAPEE group of pathogens. plASgraph2 either outperforms or performs on par with a wide range of state-of-the-art methods on testing sets of independent ESKAPEE samples and samples from related pathogens. On one hand, our study provides a new accurate and easy to use tool for contig classification in bacterial isolates; on the other hand, it serves as a proof-of-concept for the use of GNNs in genomics. Our software is available at https://github.com/cchauve/plasgraph2 and the training and testing data sets are available at https://github.com/fmfi-compbio/plasgraph2-datasets.
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http://dx.doi.org/10.3389/fmicb.2023.1267695 | DOI Listing |
J Cell Mol Med
January 2025
Postgraduate Training Base Alliance of Wenzhou Medical University, Wenzhou, Zhejiang, China.
Cancer is a complex disease driven by mutations in the genes that play critical roles in cellular processes. The identification of cancer driver genes is crucial for understanding tumorigenesis, developing targeted therapies and identifying rational drug targets. Experimental identification and validation of cancer driver genes are time-consuming and costly.
View Article and Find Full Text PDFEur J Neurosci
January 2025
National Institute of Education, Nanyang Technological University, Singapore.
Approximately 15%-20% of school-aged children suffer from mathematics learning difficulties (MLD). Most children with developmental dyscalculia (DD) or MLD also have comorbid cognitive deficits. Recent literature suggests that research should focus on uncovering the neural underpinnings of MLD across more inclusive samples, rather than limiting studies to pure cases of DD or MLD with highly stringent inclusion criteria.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Department of Organic Chemistry, Taras Shevchenko National University of Kyiv, Kyiv, Ukraine.
Lipophilicity and acidity/basicity are fundamental physical properties that profoundly affect the compound's pharmacological activity, bioavailability, metabolism, and toxicity. Predicting lipophilicity, measured by (1-octanol-water distribution coefficient logarithm), and acidity/basicity, measured by (negative of acid ionization constant logarithm), is essential for early drug discovery success. However, the limited availability of experimental data and poor accuracy of standard and assessment methods for saturated fluorine-containing derivatives pose a significant challenge to achieving satisfactory results for this compound class.
View Article and Find Full Text PDFCNS Neurosci Ther
January 2025
Department of Neurology, The Affiliated Brain Hospital of Nanjing Medical University, Nanjing, China.
Objectives: Parkinson's disease (PD) is characterized by olfactory dysfunction (OD) and cognitive deficits at its early stages, yet the link between OD and cognitive deficits is also not well-understood. This study aims to examine the changes in the olfactory network associated with OD and their relationship with cognitive function in de novo PD patients.
Methods: A total of 116 drug-naïve PD patients and 51 healthy controls (HCs) were recruited for this study.
Chem Sci
December 2024
ByteDance Research Bellevue Washington 98004 USA
A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanics' (MM) limited functional forms, which offers high computational efficiency. With the rapid expansion of synthetically accessible chemical space, traditional look-up table approaches face significant challenges.
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