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Material Type: Artigo
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Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based modelsJiang, Dejun ; Wu, Zhenxing ; Hsieh, Chang-Yu ; Chen, Guangyong ; Liao, Ben ; Wang, Zhe ; Shen, Chao ; Cao, Dongsheng ; Wu, Jian ; Hou, TingjunJournal of cheminformatics, 2021-02, Vol.13 (1), p.12-12, Article 12 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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Molecular representations in AI-driven drug discovery: a review and practical guideDavid, Laurianne ; Thakkar, Amol ; Mercado, Rocío ; Engkvist, OlaJournal of cheminformatics, 2020-09, Vol.12 (1), p.56-56, Article 56 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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The CompTox Chemistry Dashboard: a community data resource for environmental chemistryWilliams, Antony J. ; Grulke, Christopher M. ; Edwards, Jeff ; McEachran, Andrew D. ; Mansouri, Kamel ; Baker, Nancy C. ; Patlewicz, Grace ; Shah, Imran ; Wambaugh, John F. ; Judson, Richard S. ; Richard, Ann M.Journal of cheminformatics, 2017-11, Vol.9 (1), p.61-27, Article 61 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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COCONUT online: Collection of Open Natural Products databaseSorokina, Maria ; Merseburger, Peter ; Rajan, Kohulan ; Yirik, Mehmet Aziz ; Steinbeck, ChristophJournal of cheminformatics, 2021-01, Vol.13 (1), p.2-2, Article 2 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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Review on natural products databases: where to find data in 2020Sorokina, Maria ; Steinbeck, ChristophJournal of cheminformatics, 2020-04, Vol.12 (1), p.20-20, Article 20 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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Survey of intrusion detection systems: techniques, datasets and challengesKhraisat, Ansam ; Gondal, Iqbal ; Vamplew, Peter ; Kamruzzaman, JoarderCybersecurity (Singapore), 2019-07, Vol.2 (1), p.1-22, Article 20 [Periódico revisado por pares]Singapore: Springer SingaporeTexto completo disponível |
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Material Type: Artigo
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An open source chemical structure curation pipeline using RDKitBento, A. Patrícia ; Hersey, Anne ; Félix, Eloy ; Landrum, Greg ; Gaulton, Anna ; Atkinson, Francis ; Bellis, Louisa J. ; De Veij, Marleen ; Leach, Andrew R.Journal of cheminformatics, 2020-09, Vol.12 (1), p.51-51, Article 51 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?Bajusz, Dávid ; Rácz, Anita ; Héberger, KárolyJournal of cheminformatics, 2015-05, Vol.7 (1), p.20-20, Article 20 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identificationDjoumbou-Feunang, Yannick ; Fiamoncini, Jarlei ; Gil-de-la-Fuente, Alberto ; Greiner, Russell ; Manach, Claudine ; Wishart, David S.Journal of cheminformatics, 2019-01, Vol.11 (1), p.2-25, Article 2 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolomeCapecchi, Alice ; Probst, Daniel ; Reymond, Jean-LouisJournal of cheminformatics, 2020-06, Vol.12 (1), p.43-43, Article 43 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |