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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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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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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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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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ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET databaseDong, Jie ; Wang, Ning-Ning ; Yao, Zhi-Jiang ; Zhang, Lin ; Cheng, Yan ; Ouyang, Defang ; Lu, Ai-Ping ; Cao, Dong-ShengJournal of cheminformatics, 2018-06, Vol.10 (1), p.29-11, Article 29 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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A de novo molecular generation method using latent vector based generative adversarial networkPrykhodko, Oleksii ; Johansson, Simon Viet ; Kotsias, Panagiotis-Christos ; Arús-Pous, Josep ; Bjerrum, Esben Jannik ; Engkvist, Ola ; Chen, HongmingJournal of cheminformatics, 2019-12, Vol.11 (1), p.74-13, Article 74 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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Towards better analysis of machine learning models: A visual analytics perspectiveLiu, Shixia ; Wang, Xiting ; Liu, Mengchen ; Zhu, JunVisual informatics (Online), 2017-03, Vol.1 (1), p.48-56 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
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Material Type: Artigo
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Design and Evaluation of a Short Version of the User Experience Questionnaire (UEQ-S)Schrepp, Martin ; Hinderks, Andreas ; Thomaschewski, JörgInternational journal of interactive multimedia and artificial intelligence, 2017-12, Vol.4 (6), p.103IMAI SoftwareTexto completo disponível |
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Material Type: Artigo
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A review of computational drug repositioning: strategies, approaches, opportunities, challenges, and directionsJarada, Tamer N. ; Rokne, Jon G. ; Alhajj, RedaJournal of cheminformatics, 2020-07, Vol.12 (1), p.46-46, Article 46 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystalsOkhotnikov, Kirill ; Charpentier, Thibault ; Cadars, SylvianJournal of cheminformatics, 2016-03, Vol.8 (1), p.17-17, Article 17 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |