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MS2DeepScore: a novel deep learning similarity measure to compare tandem mass spectraHuber, Florian ; van der Burg, Sven ; van der Hooft, Justin J. J. ; Ridder, LarsJournal of cheminformatics, 2021-10, Vol.13 (1), p.84-84, Article 84 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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Substructure-based annotation of high-resolution multistage MSn spectral treesRidder, Lars ; van der Hooft, Justin J. J. ; Verhoeven, Stefan ; de Vos, Ric C. H. ; van Schaik, René ; Vervoort, JacquesRapid communications in mass spectrometry, 2012-10, Vol.26 (20), p.2461-2471 [Periódico revisado por pares]Bognor Regis: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual MachineMcGuire, Ross ; Verhoeven, Stefan ; Vass, Márton ; Vriend, Gerrit ; de Esch, Iwan J. P ; Lusher, Scott J ; Leurs, Rob ; Ridder, Lars ; Kooistra, Albert J ; Ritschel, Tina ; de Graaf, ChrisJournal of chemical information and modeling, 2017-02, Vol.57 (2), p.115-121 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Towards FAIR protocols and workflows: the OpenPREDICT use caseCelebi, Remzi ; Rebelo Moreira, Joao ; Hassan, Ahmed A ; Ayyar, Sandeep ; Ridder, Lars ; Kuhn, Tobias ; Dumontier, MichelPeerJ. Computer science, 2020-09, Vol.6, p.e281-e281, Article e281 [Periódico revisado por pares]United States: PeerJ. LtdTexto completo disponível |
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Material Type: Artigo
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QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum ChemistryZapata, Felipe ; Ridder, Lars ; Hidding, Johan ; Jacob, Christoph R ; Infante, Ivan ; Visscher, LucasJournal of chemical information and modeling, 2019-07, Vol.59 (7), p.3191-3197 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Combined quantum mechanical and molecular mechanical reaction pathway calculation for aromatic hydroxylation by p-hydroxybenzoate-3-hydroxylaseRidder, Lars ; Mulholland, Adrian J ; Rietjens, Ivonne M.C.M ; Vervoort, JacquesJournal of molecular graphics & modelling, 1999-06, Vol.17 (3), p.163-175 [Periódico revisado por pares]United States: Elsevier IncTexto completo disponível |
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Material Type: Artigo
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Rank annihilation factor analysis applied to flow injection analysis with photodiode-array detectionNørgaard, Lars ; Ridder, CarstenChemometrics and intelligent laboratory systems, 1994-04, Vol.23 (1), p.107-114 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
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Material Type: Artigo
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Simultaneous determination of cobalt and nickel by flow injection analysis and partial least squares regression with outlier detectionRidder, Carsten ; Nørgaard, Lars Kvalheim, OMChemometrics and Intelligent Laboratory Systems [CHEMOMETRICS INTELLIG. LAB. SYST.]. Vol. 14, no. 1-3. 1992, 1992, Vol.14 (1), p.297-303 [Periódico revisado por pares]AMSTERDAM: Elsevier B.VTexto completo disponível |