AlphaFold accelerates artificial intelligence powered drug discovery: efficient discovery of a novel CDK20 small molecule inhibitor

DOI Web Site 1 Citations
  • Feng Ren
    Insilico Medicine Shanghai Ltd, Suite 901, Tower C, Changtai Plaza, 2889 Jinke Road. Pudong New District, Shanghai 201203, China
  • Xiao Ding
    Insilico Medicine Shanghai Ltd, Suite 901, Tower C, Changtai Plaza, 2889 Jinke Road. Pudong New District, Shanghai 201203, China
  • Min Zheng
    Insilico Medicine Shanghai Ltd, Suite 901, Tower C, Changtai Plaza, 2889 Jinke Road. Pudong New District, Shanghai 201203, China
  • Mikhail Korzinkin
    Insilico Medicine Kong Kong Ltd, Unit 310, 3/F, Building 8W, Phase 2, Hong Kong Science Park, Pak Shek Kok, Hong Kong, China
  • Xin Cai
    Insilico Medicine Shanghai Ltd, Suite 901, Tower C, Changtai Plaza, 2889 Jinke Road. Pudong New District, Shanghai 201203, China
  • Wei Zhu
    Insilico Medicine Shanghai Ltd, Suite 901, Tower C, Changtai Plaza, 2889 Jinke Road. Pudong New District, Shanghai 201203, China
  • Alexey Mantsyzov
    Insilico Medicine Kong Kong Ltd, Unit 310, 3/F, Building 8W, Phase 2, Hong Kong Science Park, Pak Shek Kok, Hong Kong, China
  • Alex Aliper
    Insilico Medicine Kong Kong Ltd, Unit 310, 3/F, Building 8W, Phase 2, Hong Kong Science Park, Pak Shek Kok, Hong Kong, China
  • Vladimir Aladinskiy
    Insilico Medicine Kong Kong Ltd, Unit 310, 3/F, Building 8W, Phase 2, Hong Kong Science Park, Pak Shek Kok, Hong Kong, China
  • Zhongying Cao
    Insilico Medicine Shanghai Ltd, Suite 901, Tower C, Changtai Plaza, 2889 Jinke Road. Pudong New District, Shanghai 201203, China
  • Shanshan Kong
    Insilico Medicine Shanghai Ltd, Suite 901, Tower C, Changtai Plaza, 2889 Jinke Road. Pudong New District, Shanghai 201203, China
  • Xi Long
    Insilico Medicine Kong Kong Ltd, Unit 310, 3/F, Building 8W, Phase 2, Hong Kong Science Park, Pak Shek Kok, Hong Kong, China
  • Bonnie Hei Man Liu
    Insilico Medicine Kong Kong Ltd, Unit 310, 3/F, Building 8W, Phase 2, Hong Kong Science Park, Pak Shek Kok, Hong Kong, China
  • Yingtao Liu
    Insilico Medicine Shanghai Ltd, Suite 901, Tower C, Changtai Plaza, 2889 Jinke Road. Pudong New District, Shanghai 201203, China
  • Vladimir Naumov
    Insilico Medicine Kong Kong Ltd, Unit 310, 3/F, Building 8W, Phase 2, Hong Kong Science Park, Pak Shek Kok, Hong Kong, China
  • Anastasia Shneyderman
    Insilico Medicine Kong Kong Ltd, Unit 310, 3/F, Building 8W, Phase 2, Hong Kong Science Park, Pak Shek Kok, Hong Kong, China
  • Ivan V. Ozerov
    Insilico Medicine Kong Kong Ltd, Unit 310, 3/F, Building 8W, Phase 2, Hong Kong Science Park, Pak Shek Kok, Hong Kong, China
  • Ju Wang
    Insilico Medicine Shanghai Ltd, Suite 901, Tower C, Changtai Plaza, 2889 Jinke Road. Pudong New District, Shanghai 201203, China
  • Frank W. Pun
    Insilico Medicine Kong Kong Ltd, Unit 310, 3/F, Building 8W, Phase 2, Hong Kong Science Park, Pak Shek Kok, Hong Kong, China
  • Daniil A. Polykovskiy
    Insilico Medicine Kong Kong Ltd, Unit 310, 3/F, Building 8W, Phase 2, Hong Kong Science Park, Pak Shek Kok, Hong Kong, China
  • Chong Sun
    Department of Chemistry, Department of Computer Science, University of Toronto, Vector Institute for Artificial Intelligence, Canadian Institute for Advanced Research, Toronto, Ontario, Canada
  • Michael Levitt
    Department of Structural Biology, Stanford University, Palo Alto, CA, USA
  • Alán Aspuru-Guzik
    Department of Chemistry, Department of Computer Science, University of Toronto, Vector Institute for Artificial Intelligence, Canadian Institute for Advanced Research, Toronto, Ontario, Canada
  • Alex Zhavoronkov
    Insilico Medicine Shanghai Ltd, Suite 901, Tower C, Changtai Plaza, 2889 Jinke Road. Pudong New District, Shanghai 201203, China

Abstract

<jats:p>A novel CDK20 small molecule inhibitor discovered by artificial intelligence based on an AlphaFold-predicted structure demonstrates the first application of AlphaFold in hit identification for efficient drug discovery.</jats:p>

Journal

  • Chemical Science

    Chemical Science 14 (6), 1443-1452, 2023

    Royal Society of Chemistry (RSC)

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