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Material Type: Artigo
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AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python BindingsEberhardt, Jerome ; Santos-Martins, Diogo ; Tillack, Andreas F ; Forli, StefanoJournal of chemical information and modeling, 2021-08, Vol.61 (8), p.3891-3898 [Periódico revisado por pares]Washington: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Ten simple rules for an inclusive summer coding program for non-computer-science undergraduatesPennings, Pleuni ; Banuelos, Mayra M ; Catalan, Francisca L ; Caudill, Victoria R ; Chakalov, Bozhidar ; Hernandez, Selena ; Jones, Jeanice ; Okorie, Chinomnso ; Modrek, Sepideh ; Rohlfs, Rori ; Adelstein, Nicole Schwartz, RussellPLoS computational biology, 2020-09, Vol.16 (9), p.e1007833-e1007833 [Periódico revisado por pares]San Francisco: Public Library of ScienceTexto completo disponível |
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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 |
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Material Type: Artigo
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Reinforced Adversarial Neural Computer for de Novo Molecular DesignPutin, Evgeny ; Asadulaev, Arip ; Ivanenkov, Yan ; Aladinskiy, Vladimir ; Sanchez-Lengeling, Benjamin ; Aspuru-Guzik, Alán ; Zhavoronkov, AlexJournal of chemical information and modeling, 2018-06, Vol.58 (6), p.1194-1204 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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KDEEP: Protein-Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural NetworksJiménez, José ; Škalič, Miha ; Martínez-Rosell, Gerard ; De Fabritiis, GianniJournal of chemical information and modeling, 2018-02, Vol.58 (2), p.287-296 [Periódico revisado por pares]Texto completo disponível |
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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 |
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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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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 |
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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 |
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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 |