Unlabelled: We present a large-scale implementation of the Rankprop protein homology ranking algorithm in the form of an openly accessible web server. We use the NRDB40 PSI-BLAST all-versus-all protein similarity network of 1.1 million proteins to construct the graph for the Rankprop algorithm, whereas previously, results were only reported for a database of 108 000 proteins. We also describe two algorithmic improvements to the original algorithm, including propagation from multiple homologs of the query and better normalization of ranking scores, that lead to higher accuracy and to scores with a probabilistic interpretation.
Availability: The Rankprop web server and source code are available at http://rankprop.gs.washington.edu
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http://dx.doi.org/10.1093/bioinformatics/btn567 | DOI Listing |
Acta Crystallogr B Struct Sci Cryst Eng Mater
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Department of Chemistry, University College London (UCL), 20 Gordon Street, London, WC1H 0AJ, England.
The online software server SARAh-webRepresentational Analysis is introduced. It replaces the previous Windows-versions of SARAh-Representational analysis and SARAh-Refine, and related theory. The new suite of web apps carries out a range representational analysis calculations, including those based on the works of Kovalev, Bertaut, Izyumov, Bradley, Cracknell, Birman and Landau, for magnetic structures and electronic properties within frameworks based on the crystallographic space groups and point groups.
View Article and Find Full Text PDFJ Chem Inf Model
January 2025
Department of Biotechnology, Bhupat and Jyoti Mehta School of Biosciences, Indian Institute of Technology Madras, Chennai, 600036 Tamil Nadu, India.
Interactions between proteins and RNAs are essential for the proper functioning of cells, and mutations in these molecules may lead to diseases. These protein mutations alter the strength of interactions between the protein and RNA, generally described as binding affinity (Δ). Hence, the affinity change upon mutation (ΔΔ) is an important parameter for understanding the effect of mutations in protein-RNA complexes.
View Article and Find Full Text PDFComput Struct Biotechnol J
December 2024
Tunneling Group, Biotechnology Centre, Silesian University of Technology, Bolesława Krzywoustego 8, Gliwice 44-100, Poland.
The biodegradation of synthetic polymers offers a promising solution for sustainable plastic recycling. Polyurethanes (PUR) stand out among these polymers due to their susceptibility to enzymatic hydrolysis. However, the intricate 3D structures formed by PUR chains present challenges for biodegradation studies, both computational and experimental.
View Article and Find Full Text PDFJ Cheminform
January 2025
Research Programme On Biomedical Informatics (GRIB), Department of Medicine and Life Sciences, Universitat Pompeu Fabra, Hospital del Mar Medical Research Institute, Barcelona, Spain.
This article introduces StreamChol, a software for developing and applying mechanistic models to predict cholestasis. StreamChol is a Streamlit application, usable as a desktop application or web-accessible software when installed on a server using a docker container.StreamChol allows a seamless integration of pharmacokinetic analyses with Machine Learning models.
View Article and Find Full Text PDFBrief Bioinform
November 2024
Department of Computer Science, Virginia Commonwealth University, 401 West Main Street, Richmond, VA 23284, United States.
Computational prediction of nucleic acid-binding residues in protein sequences is an active field of research, with over 80 methods that were released in the past 2 decades. We identify and discuss 87 sequence-based predictors that include dozens of recently published methods that are surveyed for the first time. We overview historical progress and examine multiple practical issues that include availability and impact of predictors, key features of their predictive models, and important aspects related to their training and assessment.
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