Mining the National Cancer Institute's tumor-screening database: identification of compounds with similar cellular activities

J Med Chem. 2002 Feb 14;45(4):818-40. doi: 10.1021/jm010385b.


In an effort to enhance access to information available in the National Cancer Institute's (NCI) anticancer drug-screening database, a new suite of Internet accessible (http://spheroid. computational tools has been assembled for self-organizing map-based (SOM) cluster analysis and data visualization. A range of analysis questions were initially addressed to evaluate improvements in SOM cluster quality based on the data-conditioning procedures of Z-score normalization, capping, and treatment of missing data as well as completeness of drug cell-screening data. These studies established a foundation for SOM cluster analysis of the complete set of NCI's publicly available antitumor drug-screening data. This analysis identified relationships between chemotypes of screened agents and their effect on four major classes of cellular activities: mitosis, nucleic acid synthesis, membrane transport and integrity, and phosphatase- and kinase-mediated cell cycle regulation. Validations of these cellular activities, obtained from literature sources, found (i) strong evidence supporting within cluster memberships and shared cellular activity, (ii) indications of compound selectivity between various types of cellular activity, and (iii) strengths and weaknesses of the NCI's antitumor drug screen data for assigning compounds to these classes of cellular activity. Subsequent analyses of averaged responses within these tumor panel types find a strong dependence on chemotype for coherence among cellular response patterns. The advantages of a global analysis of the complete screening data set are discussed.

Publication types

  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Animals
  • Antineoplastic Agents / chemistry*
  • Antineoplastic Agents / pharmacology
  • Biological Transport
  • Cell Cycle / physiology
  • Cell Membrane / metabolism
  • Cluster Analysis
  • Databases, Factual
  • Enzyme Inhibitors / chemistry
  • Enzyme Inhibitors / pharmacology
  • Humans
  • Internet
  • National Institutes of Health (U.S.)
  • Nucleic Acids / biosynthesis
  • Phosphoric Monoester Hydrolases / physiology
  • Phosphotransferases / physiology
  • Tumor Cells, Cultured
  • United States


  • Antineoplastic Agents
  • Enzyme Inhibitors
  • Nucleic Acids
  • Phosphotransferases
  • Phosphoric Monoester Hydrolases