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National Cancer Institute Drug Information System 3D database
G W Milne1, M C Nicklaus, J S Driscoll
1Laboratory of Medicinal Chemistry, National Cancer Institute, National Institutes of Health, Bethesda, Maryland 20892-4255.
Journal of Chemical Information and Computer Sciences
|September 1, 1994
Abstract:
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.