Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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11 |
Material Type: Artigo
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GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New FeaturesLee, Tai-Sung ; Cerutti, David S ; Mermelstein, Dan ; Lin, Charles ; LeGrand, Scott ; Giese, Timothy J ; Roitberg, Adrian ; Case, David A ; Walker, Ross C ; York, Darrin MJournal of chemical information and modeling, 2018-10, Vol.58 (10), p.2043-2050 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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12 |
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 |
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13 |
Material Type: Artigo
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Blood vessel segmentation algorithms — Review of methods, datasets and evaluation metricsMoccia, Sara ; De Momi, Elena ; El Hadji, Sara ; Mattos, Leonardo S.Computer methods and programs in biomedicine, 2018-05, Vol.158, p.71-91 [Periódico revisado por pares]Ireland: Elsevier B.VTexto completo disponível |
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14 |
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 |
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15 |
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 |
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16 |
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 |
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17 |
Material Type: Artigo
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Autodock Vina Adopts More Accurate Binding Poses but Autodock4 Forms Better Binding AffinityNguyen, Nguyen Thanh ; Nguyen, Trung Hai ; Pham, T. Ngoc Han ; Huy, Nguyen Truong ; Bay, Mai Van ; Pham, Minh Quan ; Nam, Pham Cam ; Vu, Van V ; Ngo, Son TungJournal of chemical information and modeling, 2020-01, Vol.60 (1), p.204-211 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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18 |
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 |
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19 |
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 |
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20 |
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 |