Information content in organic molecules: quantification and statistical structure via Brownian processing.
J Chem Inf Comput Sci
; 44(5): 1601-11, 2004.
Article
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| MEDLINE
| ID: mdl-15446817
ABSTRACT
Information and organic molecules were the subject of two previous works from this lab (Graham and Schacht, J. Chem. Inf. Comput. Sci. 2000, 40, 187; Graham, J. Chem. Inf. Computer Sci. 2002, 42, 215). We delve further in this paper by examining organic structure graphs as objects of Brownian information processing. In so doing, tools are introduced which quantify and correlate molecular information to several orders. When the results are combined with energy data, an enhanced informatic view of covalent bond networks is obtained. The information properties of select molecules and libraries are illustrated. Notably, Brownian processing accommodates all possible compounds and libraries, not just ones registered in chemical databases. This approach establishes important features of the statistical structure underlying carbon chemistry.
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Bases de datos:
MEDLINE
Idioma:
En
Revista:
J Chem Inf Comput Sci
Año:
2004
Tipo del documento:
Article
País de afiliación:
Estados Unidos