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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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New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences CommunityPritchard, Benjamin P ; Altarawy, Doaa ; Didier, Brett ; Gibson, Tara D ; Windus, Theresa LJournal of chemical information and modeling, 2019-11, Vol.59 (11), p.4814-4820 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
| 2 |
Material Type: Artigo
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Analyzing Learned Molecular Representations for Property PredictionYang, Kevin ; Swanson, Kyle ; Jin, Wengong ; Coley, Connor ; Eiden, Philipp ; Gao, Hua ; Guzman-Perez, Angel ; Hopper, Timothy ; Kelley, Brian ; Mathea, Miriam ; Palmer, Andrew ; Settels, Volker ; Jaakkola, Tommi ; Jensen, Klavs ; Barzilay, ReginaJournal of chemical information and modeling, 2019-08, Vol.59 (8), p.3370-3388 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
| 3 |
Material Type: Artigo
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Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like MoleculesLusci, Alessandro ; Pollastri, Gianluca ; Baldi, PierreJournal of chemical information and modeling, 2013-07, Vol.53 (7), p.1563-1575 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
| 4 |
Material Type: Artigo
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ZINC20A Free Ultralarge-Scale Chemical Database for Ligand DiscoveryIrwin, John J ; Tang, Khanh G ; Young, Jennifer ; Dandarchuluun, Chinzorig ; Wong, Benjamin R ; Khurelbaatar, Munkhzul ; Moroz, Yurii S ; Mayfield, John ; Sayle, Roger AJournal of chemical information and modeling, 2020-12, Vol.60 (12), p.6065-6073 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
| 5 |
Material Type: Artigo
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Omicron Variant (B.1.1.529): Infectivity, Vaccine Breakthrough, and Antibody ResistanceChen, Jiahui ; Wang, Rui ; Gilby, Nancy Benovich ; Wei, Guo-WeiJournal of chemical information and modeling, 2022-01, Vol.62 (2), p.412-422 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
| 6 |
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 |
| 7 |
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 |
| 8 |
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 |
| 9 |
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 |
| 10 |
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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