Machine learning-aided discovery of T790M-mutant EGFR inhibitor CDDO-Me effectively suppresses non-small cell lung cancer growth.

Journal: Cell communication and signaling : CCS
PMID: 39639305

Abstract

BACKGROUND: Epidermal growth factor receptor (EGFR) T790M mutation often occurs during long durational erlotinib treatment of non-small cell lung cancer (NSCLC) patients, leading to drug resistance and disease progression. Identification of new selective EGFR-T790M inhibitors has proven challenging through traditional screening platforms. With great advances in computer algorithms, machine learning improved the screening rates of molecules at full chemical spaces, and these molecules will present higher biological activity and targeting efficiency.

Authors

  • Rui Zhou
    College of New Energy and Environment, Jilin University, Changchun 130021, China.
  • Ziqian Liu
    Department of Engineering, State University of New York Maritime College, 6 Pennyfield Avenue, Throggs Neck, NY 10465, USA. Electronic address: zliu@sunymaritime.edu.
  • Tongtong Wu
    School of Life Sciences, Henan University, Kaifeng, Henan Province, 475000, China.
  • Xianwei Pan
    International Research Centre for Food and Health, College of Food Science and Technology, Shanghai Ocean University, Shanghai, 201306, China.
  • Tongtong Li
  • Kaiting Miao
    School of Life Sciences, Henan University, Kaifeng, Henan Province, 475000, China.
  • Yuru Li
    XtalPi Innovation Center, XtalPi Inc., Beijing, 100080, China.
  • Xiaohui Hu
    School of Computer Science and Technology, Taiyuan University of Science and Technology, Taiyuan, China.
  • Haigang Wu
    School of Life Sciences, Henan University, Kaifeng, Henan Province, 475000, China.
  • Andrew M Hemmings
    International Research Centre for Food and Health, College of Food Science and Technology, Shanghai Ocean University, Shanghai, 201306, China.
  • Beier Jiang
    Naval Medicine Center of PLA, Naval Military University, Shanghai, 201306, China. 674358923@qq.com.
  • Zhenzhen Zhang
    College of Food Science and Nutritional Engineering, China Agricultural University, Beijing, China.
  • Ning Liu
    School of Public Health, Hangzhou Normal University, Hangzhou, China.

Keywords

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