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| Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
|---|---|---|---|
| 1 |
Material Type: Artigo
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admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET PropertiesCheng, Feixiong ; Li, Weihua ; Zhou, Yadi ; Shen, Jie ; Wu, Zengrui ; Liu, Guixia ; Lee, Philip W ; Tang, YunJournal of chemical information and modeling, 2012-11, Vol.52 (11), p.3099-3105 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
| 2 |
Material Type: Artigo
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The Synthesizability of Molecules Proposed by Generative ModelsGao, Wenhao ; Coley, Connor WJournal of chemical information and modeling, 2020-12, Vol.60 (12), p.5714-5723 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
| 3 |
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 |
| 4 |
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 |
| 5 |
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 |
| 6 |
Material Type: Artigo
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Deep Neural Nets as a Method for Quantitative Structure–Activity RelationshipsMa, Junshui ; Sheridan, Robert P ; Liaw, Andy ; Dahl, George E ; Svetnik, VladimirJournal of chemical information and modeling, 2015-02, Vol.55 (2), p.263-274 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
| 7 |
Material Type: Artigo
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Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom TypingVanommeslaeghe, K ; MacKerell, A. DJournal of chemical information and modeling, 2012-12, Vol.52 (12), p.3144-3154 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
| 8 |
Material Type: Artigo
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Random forest missing data algorithmsTang, Fei ; Ishwaran, HemantStatistical analysis and data mining, 2017-12, Vol.10 (6), p.363-377 [Periódico revisado por pares]Hoboken: Wiley Subscription Services, Inc., A Wiley CompanyTexto completo disponível |
| 9 |
Material Type: Artigo
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Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic ChargesVanommeslaeghe, K ; Raman, E. Prabhu ; MacKerell, A. DJournal of chemical information and modeling, 2012-12, Vol.52 (12), p.3155-3168 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
| 10 |
Material Type: Artigo
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Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism GenerationLiu, Mengjie ; Grinberg Dana, Alon ; Johnson, Matthew S ; Goldman, Mark J ; Jocher, Agnes ; Payne, A. Mark ; Grambow, Colin A ; Han, Kehang ; Yee, Nathan W ; Mazeau, Emily J ; Blondal, Katrin ; West, Richard H ; Goldsmith, C. Franklin ; Green, William HJournal of chemical information and modeling, 2021-06, Vol.61 (6), p.2686-2696 [Periódico revisado por pares]Washington: American Chemical SocietyTexto completo disponível |
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