AlphaFold accelerates artificial intelligence powered drug discovery: efficient discovery of a novel CDK20 small molecule inhibitor
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
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.
Topics & Concepts
Drug discoverySmall moleculeComputational biologyMoleculeCombinatorial chemistryVirtual screeningChemistryNanotechnologyComputer scienceBiologyBiochemistryMaterials scienceOrganic chemistryComputational Drug Discovery MethodsGenetics, Bioinformatics, and Biomedical ResearchMachine Learning in Materials Science