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11 |
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 |
12 |
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 |
13 |
Material Type: Artigo
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Visualization of very large high-dimensional data sets as minimum spanning treesProbst, Daniel ; Reymond, Jean-LouisJournal of cheminformatics, 2020-02, Vol.12 (1), p.12-12, Article 12 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
14 |
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 |
15 |
Material Type: Artigo
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Mol-CycleGAN: a generative model for molecular optimizationMaziarka, Łukasz ; Pocha, Agnieszka ; Kaczmarczyk, Jan ; Rataj, Krzysztof ; Danel, Tomasz ; Warchoł, MichałJournal of cheminformatics, 2020-01, Vol.12 (1), p.2-2, Article 2 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
16 |
Material Type: Artigo
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OPERA models for predicting physicochemical properties and environmental fate endpointsMansouri, Kamel ; Grulke, Chris M. ; Judson, Richard S. ; Williams, Antony J.Journal of cheminformatics, 2018-03, Vol.10 (1), p.10-19, Article 10 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
17 |
Material Type: Artigo
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AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planningGenheden, Samuel ; Thakkar, Amol ; Chadimová, Veronika ; Reymond, Jean-Louis ; Engkvist, Ola ; Bjerrum, EsbenJournal of cheminformatics, 2020-11, Vol.12 (1), p.70-70, Article 70 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
18 |
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 |
19 |
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 |
20 |
Material Type: Artigo
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InChI, the IUPAC International Chemical IdentifierHeller, Stephen R ; McNaught, Alan ; Pletnev, Igor ; Stein, Stephen ; Tchekhovskoi, DmitriiJournal of cheminformatics, 2015-05, Vol.7 (1), p.23-23, Article 23 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |