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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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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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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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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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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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ZINC 15 – Ligand Discovery for EveryoneSterling, Teague ; Irwin, John JJournal of chemical information and modeling, 2015-11, Vol.55 (11), p.2324-2337 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery ProjectsSchindler, Christina E. M ; Baumann, Hannah ; Blum, Andreas ; Böse, Dietrich ; Buchstaller, Hans-Peter ; Burgdorf, Lars ; Cappel, Daniel ; Chekler, Eugene ; Czodrowski, Paul ; Dorsch, Dieter ; Eguida, Merveille K. I ; Follows, Bruce ; Fuchß, Thomas ; Grädler, Ulrich ; Gunera, Jakub ; Johnson, Theresa ; Jorand Lebrun, Catherine ; Karra, Srinivasa ; Klein, Markus ; Knehans, Tim ; Koetzner, Lisa ; Krier, Mireille ; Leiendecker, Matthias ; Leuthner, Birgitta ; Li, Liwei ; Mochalkin, Igor ; Musil, Djordje ; Neagu, Constantin ; Rippmann, Friedrich ; Schiemann, Kai ; Schulz, Robert ; Steinbrecher, Thomas ; Tanzer, Eva-Maria ; Unzue Lopez, Andrea ; Viacava Follis, Ariele ; Wegener, Ansgar ; Kuhn, DanielJournal of chemical information and modeling, 2020-11, Vol.60 (11), p.5457-5474 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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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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Material Type: Artigo
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Evaluation of AutoDock and AutoDock Vina on the CASF-2013 BenchmarkGaillard, ThomasJournal of chemical information and modeling, 2018-08, Vol.58 (8), p.1697-1706 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |