From data to discovery : the essential role of computational tools in proteomics

Source
Proteomics - ISSN 1615-9853-24:8 (2024) p. 1-2
Author(s)

DRAM-based acceleration of open modification search in hyperdimensional space

Source
IEEE transactions on computer-aided design of integrated circuits and systems - ISSN 0278-0070- (2024) p. 1-14
Author(s)

The underappreciated diversity of bile acid modifications

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Cell - ISSN 0092-8674- (2024) p. 1-18
Author(s)
    Ipsita Mohanty, Helena Mannochio-Russo, Joshua V. Schweer, Yasin El Abiead, Wout Bittremieux, Shipei Xing, Robin Schmid, Simone Zuffa, Felipe Vasquez, Valentina B. Muti, Jasmine Zemlin, Omar E. Tovar-Herrera, Sarah Moraïs, Dhimant Desai, Shantu Amin, Imhoi Koo, Christoph W. Turck, Itzhak Mizrahi, Penny M. Kris-Etherton, Kristina S. Petersen, Jennifer A. Fleming, Tao Huan, Andrew D. Patterson, Dionicio Siegel, Lee R. Hagey, Mingxun Wang, Allegra T. Aron, Pieter C. Dorrestein

Benchmarking of small molecule feature representations for hERG, Nav1.5, and Cav1.2 cardiotoxicity prediction

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Journal of Chemical Information and Modeling - ISSN 1549-9596-64:7 (2024) p. 2515-2527
Author(s)

Open access repository-scale propagated nearest neighbor suspect spectral library for untargeted metabolomics

Source
Nature communications - ISSN 2041-1723-14:1 (2023) p. 1-15
Author(s)
    Wout Bittremieux, Nicole E. Avalon, Sydney P. Thomas, Sarvar A. Kakhkhorov, Alexander A. Aksenov, Paulo Wender P. Gomes, Christine M. Aceves, Andres Mauricio Caraballo-Rodriguez, Julia Gauglitz, William H. Gerwick, Tao Huan, Alan K. Jarmusch, Rima F. Kaddurah-Daouk, Kyo Bin Kang, Hyun Woo Kim, Todor Kondic, Helena Mannochio-Russo, Michael J. Meehan, Alexey V. Melnik, Louis-Felix Nothias, Claire O'Donovan, Morgan Panitchpakdi, Daniel Petras, Robin Schmid, Emma L. Schymanski, Justin J.J. van der Hooft, Kelly C. Weldon, Heejung Yang, Shipei Xing, Jasmine Zemlin, Mingxun Wang, Pieter C. Dorrestein