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Chemical Science, volume 14, issue 6, pages 1443-1452

AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel CDK20 Small Molecule Inhibitor

FENG REN ¹

Xiao Ding ¹

Zheng Min ¹

Mikhail Korzinkin ²

Xin Cai ¹

Wei Zhu ¹

Alexey Mantsyzov ²

Alex Aliper ²

Vladimir Aladinskiy ²

Zhongying Cao ¹

Shanshan Kong ¹

Xi Long ²

Bonnie Hei Man Liu ²

Yingtao Liu ¹

Vladimir Naumov ²

Anastasia Shneyderman ²

Ivan V. Ozerov ²

Ju Wang ¹

Frank W. Pun ²

Daniil A Polykovskiy ²

Chong Sun ³

MICHAEL LEVITT ⁴

Alán Aspuru-Guzik ³

Alex Zhavoronkov ^{1, 2}

Hide authors affiliations Show authors affiliations: 4 affiliations

Insilico Medicine Shanghai Ltd, Suite 901, Tower C, Changtai Plaza, 2889 Jinke Road. Pudong New District, Shanghai 201203, China |

Insilico Medicine Kong Kong Ltd, Unit 310, 3/F, Building 8W, Phase 2, Hong Kong Science Park, Pak Shek Kok, Hong Kong, China |

Department of Chemistry, Department of Computer Science, University of Toronto, Vector Institute for Artificial Intelligence, Canadian Institute for Advanced Research, Toronto, Ontario, Canada |

⁴

Department of Structural Biology, Stanford University, Palo Alto, CA, USA |

Publication type: Journal Article

Publication date: 2023-01-10

Royal Society of Chemistry (RSC)

Journal: Chemical Science

Quartile SCImago

Quartile WOS

Impact factor: 8.4

ISSN: 20416520, 20416539

DOI: 10.1039/d2sc05709c

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General Chemistry

Abstract

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.

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GOST |

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GOST Copy

REN F. et al. AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel CDK20 Small Molecule Inhibitor // Chemical Science. 2023. Vol. 14. No. 6. pp. 1443-1452.

GOST all authors (up to 50) Copy

REN F., Ding X., Zheng Min, Korzinkin M., Cai X., Zhu W., Mantsyzov A., Aliper A., Aladinskiy V., Cao Z., Kong S., Long X., Man Liu B. H., Liu Y., Naumov V., Shneyderman A., Ozerov I. V., Wang J., Pun F., Polykovskiy D. A., Sun C., LEVITT M., Aspuru-Guzik A., Zhavoronkov A. AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel CDK20 Small Molecule Inhibitor // Chemical Science. 2023. Vol. 14. No. 6. pp. 1443-1452.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1039/d2sc05709c

UR - https://xlink.rsc.org/?DOI=D2SC05709C

TI - AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel CDK20 Small Molecule Inhibitor

T2 - Chemical Science

AU - REN, FENG

AU - Ding, Xiao

AU - Zheng Min

AU - Korzinkin, Mikhail

AU - Cai, Xin

AU - Zhu, Wei

AU - Mantsyzov, Alexey

AU - Aliper, Alex

AU - Aladinskiy, Vladimir

AU - Cao, Zhongying

AU - Kong, Shanshan

AU - Long, Xi

AU - Man Liu, Bonnie Hei

AU - Liu, Yingtao

AU - Naumov, Vladimir

AU - Shneyderman, Anastasia

AU - Ozerov, Ivan V.

AU - Wang, Ju

AU - Pun, Frank W.

AU - Polykovskiy, Daniil A

AU - Sun, Chong

AU - LEVITT, MICHAEL

AU - Aspuru-Guzik, Alán

AU - Zhavoronkov, Alex

PY - 2023

DA - 2023/01/10

PB - Royal Society of Chemistry (RSC)

SP - 1443-1452

IS - 6

VL - 14

SN - 2041-6520

SN - 2041-6539

ER -

BibTex |

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BibTex Copy

@article{2023_REN,

author = {FENG REN and Xiao Ding and Zheng Min and Mikhail Korzinkin and Xin Cai and Wei Zhu and Alexey Mantsyzov and Alex Aliper and Vladimir Aladinskiy and Zhongying Cao and Shanshan Kong and Xi Long and Bonnie Hei Man Liu and Yingtao Liu and Vladimir Naumov and Anastasia Shneyderman and Ivan V. Ozerov and Ju Wang and Frank W. Pun and Daniil A Polykovskiy and Chong Sun and MICHAEL LEVITT and Alán Aspuru-Guzik and Alex Zhavoronkov},

title = {AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel CDK20 Small Molecule Inhibitor},

journal = {Chemical Science},

year = {2023},

volume = {14},

publisher = {Royal Society of Chemistry (RSC)},

month = {jan},

url = {https://xlink.rsc.org/?DOI=D2SC05709C},

number = {6},

pages = {1443--1452},

doi = {10.1039/d2sc05709c}

}

MLA

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MLA Copy

REN, FENG, et al. “AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel CDK20 Small Molecule Inhibitor.” Chemical Science, vol. 14, no. 6, Jan. 2023, pp. 1443-1452. https://xlink.rsc.org/?DOI=D2SC05709C.

Found error?

Publisher

Royal Society of Chemistry (RSC)

Journal

Chemical Science

Quartile SCImago

Quartile WOS

Impact factor

8.4

ISSN

20416520 ()
20416539 ()

Profiles

Mantsyzov, Alexey B