Research ArticleCOMPUTATIONAL BIOLOGY

Deep reinforcement learning for de novo drug design

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Science Advances  25 Jul 2018:
Vol. 4, no. 7, eaap7885
DOI: 10.1126/sciadv.aap7885

Article Information

vol. 4 no. 7

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History: 
  • Received for publication August 26, 2017
  • Accepted for publication June 13, 2018

Author Information

  1. Mariya Popova1,2,3,
  2. Olexandr Isayev1,* and
  3. Alexander Tropsha1,*
  1. 1Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599, USA.
  2. 2Moscow Institute of Physics and Technology, Dolgoprudny, Moscow 141700, Russia.
  3. 3Skolkovo Institute of Science and Technology, Moscow 143026, Russia.
  1. *Corresponding author. Email: alex_tropsha{at}unc.edu (A.T.); olexandr{at}olexandrisayev.com (O.I.)

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