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

作者：Feng Ren, Xiao Ding, Min Zheng, Mikhail Korzinkin, Xin Cai, Wei Zhu, Alexey B. Mantsyzov, Alex Aliper, Vladimir Aladinskiy, Zhongying Cao, Shanshan Kong, Xi Long, Bonnie Hei Man Liu, Yingtao Liu, Vladimir Naumov, Anastasia Shneyderman, Ivan V. Ozerov, Ju Wang, Frank W. Pun, Daniil Polykovskiy, Chong Sun, Michael D. Levitt, Alán Aspuru‐Guzik, Alex Zhavoronkov · 发表于：Chemical Science · 年份：2023 · DOI：10.1039/d2sc05709c · 被引用次数：337 · 研究领域：Computational Drug Discovery Methods、Genetics, Bioinformatics, and Biomedical Research、Machine Learning in Materials Science

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.