Predictive models for estimating cytotoxicity on the basis of chemical structures
作者: Hongmao SunYuhong WangDorian M. CheffMatthew D. HallMin Shen
作者单位: 1National Center for Advancing Translational Sciences (NCATS), 9800 Medical Center Dr., Rockville, MD 20850, United States
刊名: Bioorganic & Medicinal Chemistry, 2020, Vol.28 (10)
来源数据库: Elsevier Journal
DOI: 10.1016/j.bmc.2020.115422
关键词: CytotoxicityPredictionSupport vector machineMultiple cell linesMechanism of action
原始语种摘要: Abstract(#br)Cytotoxicity is a critical property in determining the fate of a small molecule in the drug discovery pipeline. Cytotoxic compounds are identified and triaged in both target-based and cell-based phenotypic approaches due to their off-target toxicity or on-target and on-mechanism toxicity for oncology and neurodegenerative targets. It is critical that chemical-induced cytotoxicity be reliably predicted before drug candidates advance to the late stage of development, or more ideally, before compounds are synthesized. In this study, we assessed the cell-based cytotoxicity of nearly 10,000 compounds in NCATS annotated libraries against four ‘normal’ cell lines (HEK 293, NIH 3T3, CRL-7250 and HaCat) using CellTiter-Glo (CTG) technology and constructed highly predictive models to...
全文获取路径: Elsevier  (合作)
影响因子:2.903 (2012)

  • estimating 价值估计
  • machine 机器
  • action 行为
  • vector 矢量
  • chemical 化学的
  • lines 线型
  • cytotoxicity 细胞毒性
  • basis