| 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 ;
|
| Holdings |
| Library |
Call Number |
Additional Info |
Location |
Last
Modified |
Checkout
Status |
| 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. |
