Publication | Closed Access
National Cancer Institute Drug Information System 3D Database
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1994
Year
Molecular BiologyMolecular GraphicMedicinal ChemistryOncologyStructure DeterminationStructure ElucidationOrganic CompoundsClinical DatabaseCancer ResearchSmall Molecule LibraryBiological DatabaseStructure-based Drug DesignChemistry DatabasePharmacologyStructural BiologyNatural SciencesDrug Information SystemRational Drug DesignSearcheable DatabaseMedicineHealth InformaticsDrug Discovery
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.