AlphaFold accelerates artificial intelligence powered drug discovery: efficient discovery of a novel CDK20 small molecule inhibitor-Reference-Cited by-同舟云学术

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

Published:2023 Issue:6 Volume:14 Page:1443-1452
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Ren Feng¹,Ding Xiao¹,Zheng Min¹,Korzinkin Mikhail²,Cai Xin¹,Zhu Wei¹,Mantsyzov Alexey²,Aliper Alex²,Aladinskiy Vladimir²,Cao Zhongying¹,Kong Shanshan¹,Long Xi²,Man Liu Bonnie Hei²,Liu Yingtao¹,Naumov Vladimir²,Shneyderman Anastasia²^ORCID,Ozerov Ivan V.²,Wang Ju¹,Pun Frank W.²,Polykovskiy Daniil A.²,Sun Chong³,Levitt Michael⁴,Aspuru-Guzik Alán³,Zhavoronkov Alex¹²^ORCID

Affiliation:

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

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

3. 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

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.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/SC/D2SC05709C

Reference64 articles.

1. A Structure-Based Drug Discovery Paradigm

2. Structure-based inhibitor design of mutant RAS proteins—a paradigm shift

3. Discovery of SY-5609: A Selective, Noncovalent Inhibitor of CDK7

4. Applying and improving AlphaFold at CASP14

5. Highly accurate protein structure prediction with AlphaFold

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