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Main Title Intrinsic Dimensionality of Chemical Structure Space.
Author Veith, G. D. ; Greenwood, B. ; Hunter, R. S. ; Niemi, G. J. ; Regal, R. R. ;
CORP Author Environmental Research Lab.-Duluth, MN. ;Computer Sciences Corp., Falls Church, VA. ;Montana State Univ., Bozeman. ;Minnesota Univ.-Duluth.
Publisher c1988
Year Published 1988
Report Number EPA/600/J-88/427;
Stock Number PB90-106295
Additional Subjects Chemical compounds ; Structural analysis ; Microstructure ; Dimensional analysis ; Chemical engineering ; Personnel computers ; Computer systems ; Reprints ;
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NTIS  PB90-106295 Some EPA libraries have a fiche copy filed under the call number shown. 07/26/2022
Collation 17p
Abstract The paper is an attempt to define chemical structure space for a large universe of chemicals. The dimensionality and scaling of chemical structure space has been sought using thermodynamic properties and the biological activity of molecules. A set of 19,972 chemicals from registries of chemical production was selected, for which graph theoretic indices have been computed. The dimensionality of the data set was reduced to a set of 8 principal components. Computer programs for minicomputers were developed to display the 'universe' of chemical structures through user-selected windows.
Supplementary Notes Pub. in Chemosphere, v17 n8 p1617-1630 1988. Prepared in cooperation with Computer Sciences Corp., Falls Church, VA., Montana State Univ., Bozeman, and Minnesota Univ.-Duluth.
NTIS Title Notes Journal article.
Title Annotations Reprint: Intrinsic Dimensionality of Chemical Structure Space.
Category Codes 99A
NTIS Prices PC A03/MF A01
Primary Description 600/03
Document Type NT
Cataloging Source NTIS/MT
Control Number 932619249
Origin NTIS
Type CAT