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  1.  

    Journal of chemical information and modeling

    Nationallizenz
    TIBKAT | 15.1975 -
  2.  

    Deep Neural Nets as a Method for Quantitative Structure–Activity Relationships

    Ma, Junshui / Sheridan, Robert P. / Liaw, Andy et al. | American Chemical Society | 2015
  3.  

    Computer-Aided Structure-Based Design of Multitarget Leads for Alzheimer’s Disease

    Domínguez, José L. / Fernández-Nieto, Fernando / Castro, Marian et al. | American Chemical Society | 2015
  4.  

    On the Thermal Stability of O6-Methylguanine-DNA Methyltransferase from Archaeon Pyrococcus kodakaraensis by Molecular Dynamics Simulations

    López-Chávez, Erick / Pérez-Hernández, Gerardo / Aparicio, Felipe et al. | American Chemical Society | 2020
  5.  

    Simulation Foundry: Automated and F.A.I.R. Molecular Modeling

    Gygli, Gudrun / Pleiss, Juergen | American Chemical Society | 2020
  6.  

    Exploring Conformational Dynamics of the Extracellular Venus flytrap Domain of the GABAB Receptor: A Path-Metadynamics Study

    Evenseth, Linn S. M. / Ocello, Riccardo / Gabrielsen, Mari et al. | American Chemical Society | 2020
  7.  

    Structural Analysis and Identification of False Positive Hits in Luciferase-Based Assays

    Yang, Zi-Yi / Dong, Jie / Yang, Zhi-Jiang et al. | American Chemical Society | 2020
  8.  

    Smallest Maximum Intramolecular Distance: A Novel Method to Mitigate Pregnane Xenobiotic Receptor Activation

    Bower, Michael J. / Aronov, Alex M. / Cleveland, Thomas et al. | American Chemical Society | 2020
  9.  

    HNet-DNN: Inferring New Drug–Disease Associations with Deep Neural Network Based on Heterogeneous Network Features

    Liu, Hui / Zhang, Wenhao / Song, Yinglong et al. | American Chemical Society | 2020
  10.  

    Mapping of Ion and Substrate Binding Sites in Human Sodium Iodide Symporter (hNIS)

    Zhekova, Hristina R. / Sakuma, Toshie / Johnson, Ryan et al. | American Chemical Society | 2020
  11.  

    What Does the Machine Learn? Knowledge Representations of Chemical Reactivity

    Kammeraad, Joshua A. / Goetz, Jack / Walker, Eric A. et al. | American Chemical Society | 2020
  12.  

    The Metabolic Rainbow: Deep Learning Phase I Metabolism in Five Colors

    Dang, Na Le / Matlock, Matthew K. / Hughes, Tyler B. et al. | American Chemical Society | 2020
  13.  

    Bidirectional Molecule Generation with Recurrent Neural Networks

    Grisoni, Francesca / Moret, Michael / Lingwood, Robin et al. | American Chemical Society | 2020
  14.  

    Plant Metabolite Databases: From Herbal Medicines to Modern Drug Discovery

    Nguyen-Vo, Thanh-Hoang / Nguyen, Loc / Do, Nguyet et al. | American Chemical Society | 2020

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