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11 |
Material Type: Artigo
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Data and its (dis)contents: A survey of dataset development and use in machine learning researchPaullada, Amandalynne ; Raji, Inioluwa Deborah ; Bender, Emily M. ; Denton, Emily ; Hanna, AlexPatterns (New York, N.Y.), 2021-11, Vol.2 (11), p.100336-100336, Article 100336 [Periódico revisado por pares]United States: Elsevier IncTexto completo disponível |
12 |
Material Type: Artigo
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Convolutional Embedding of Attributed Molecular Graphs for Physical Property PredictionColey, Connor W ; Barzilay, Regina ; Green, William H ; Jaakkola, Tommi S ; Jensen, Klavs FJournal of chemical information and modeling, 2017-08, Vol.57 (8), p.1757-1772 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
13 |
Material Type: Artigo
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GuacaMol: Benchmarking Models for de Novo Molecular DesignBrown, Nathan ; Fiscato, Marco ; Segler, Marwin H.S ; Vaucher, Alain CJournal of chemical information and modeling, 2019-03, Vol.59 (3), p.1096-1108 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
14 |
Material Type: Artigo
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Comparative Assessment of Scoring Functions: The CASF-2016 UpdateSu, Minyi ; Yang, Qifan ; Du, Yu ; Feng, Guoqin ; Liu, Zhihai ; Li, Yan ; Wang, RenxiaoJournal of chemical information and modeling, 2019-02, Vol.59 (2), p.895-913 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
15 |
Material Type: Artigo
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Graph Convolutional Neural Networks for Predicting Drug-Target InteractionsTorng, Wen ; Altman, Russ BJournal of chemical information and modeling, 2019-10, Vol.59 (10), p.4131-4149 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
16 |
Material Type: Artigo
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g_mmpbsaA GROMACS Tool for High-Throughput MM-PBSA CalculationsKumari, Rashmi ; Kumar, Rajendra ; Lynn, AndrewJournal of chemical information and modeling, 2014-07, Vol.54 (7), p.1951-1962 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
17 |
Material Type: Artigo
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Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical ConsiderationsCournia, Zoe ; Allen, Bryce ; Sherman, WoodyJournal of chemical information and modeling, 2017-12, Vol.57 (12), p.2911-2937 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
18 |
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 |
19 |
Material Type: Artigo
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SCScore: Synthetic Complexity Learned from a Reaction CorpusColey, Connor W ; Rogers, Luke ; Green, William H ; Jensen, Klavs FJournal of chemical information and modeling, 2018-02, Vol.58 (2), p.252-261 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
20 |
Material Type: Artigo
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TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics TrajectoriesBrehm, Martin ; Kirchner, BarbaraJournal of chemical information and modeling, 2011-08, Vol.51 (8), p.2007-2023 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |