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Ten simple rules for an inclusive summer coding program for non-computer-science undergraduatesPennings, Pleuni ; Banuelos, Mayra M ; Catalan, Francisca L ; Caudill, Victoria R ; Chakalov, Bozhidar ; Hernandez, Selena ; Jones, Jeanice ; Okorie, Chinomnso ; Modrek, Sepideh ; Rohlfs, Rori ; Adelstein, Nicole Schwartz, RussellPLoS computational biology, 2020-09, Vol.16 (9), p.e1007833-e1007833 [Periódico revisado por pares]San Francisco: Public Library of ScienceTexto 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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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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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 |
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Material Type: Artigo
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P2Rank: machine learning based tool for rapid and accurate prediction of ligand binding sites from protein structureKrivák, Radoslav ; Hoksza, DavidJournal of cheminformatics, 2018-08, Vol.10 (1), p.39-12, Article 39 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |