Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design
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https://figshare.com/articles/dataset/Accelerated_Discovery_of_Macrocyclic_CDK2_Inhibitor_QR-6401_by_Generative_Models_and_Structure-Based_Drug_Design/22056527
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资源简介：
Selective CDK2 inhibitors have the potential to provide
effective
therapeutics for CDK2-dependent cancers and for combating drug resistance
due to high cyclin E1 (CCNE1) expression intrinsically or CCNE1 amplification
induced by treatment of CDK4/6 inhibitors. Generative models that
take advantage of deep learning are being increasingly integrated
into early drug discovery for hit identification and lead optimization.
Here we report the discovery of a highly potent and selective macrocyclic
CDK2 inhibitor QR-6401 (23) accelerated by the application
of generative models and structure-based drug design (SBDD). QR-6401
(23) demonstrated robust antitumor efficacy in an OVCAR3
ovarian cancer xenograft model via oral administration.
创建时间：
2023-02-08
