National Cancer Institute Drug Information System 3D database

J Chem Inf Comput Sci. Sep-Oct 1994;34(5):1219-24. doi: 10.1021/ci00021a032.


A searcheable database of three-dimensional structures has been developed from the chemistry database of the NCI Drug Information System (DIS), a file of about 450,000 primarily organic compounds which have been tested by NCI for anticancer activity. The DIS database is very similar in size and content to the proprietary databases used in the pharmaceutical industry; its development began in the 1950s; and this history led to a number of problems in the generation of 3D structures.

MeSH terms

  • Antineoplastic Agents / chemistry*
  • Databases, Factual*
  • Drug Information Services*
  • Models, Molecular
  • Molecular Conformation
  • Molecular Structure
  • National Institutes of Health (U.S.)
  • Stereoisomerism
  • Thermodynamics
  • United States


  • Antineoplastic Agents