Extension of a Highly Discriminating Topological Index.
J Chem Inf Model
; 55(7): 1308-15, 2015 Jul 27.
Article
em En
| MEDLINE
| ID: mdl-26039156
ABSTRACT
A highly discriminating topological index, EAID, is generated in our laboratory. A systematic search for degeneracy was performed on a total of over 14 million structures, and no duplicate occurred. These structures are as follows over 3.8 million alkane trees with 1-22 carbon atoms; over 0.38 million structures containing heteroatoms; over 4 million benzenoids with 1-13 benzene rings; and over 5.9 million compounds from three reality databases. However, in a search of over 20 million alkane trees with 23 and 24 carbon atoms, five and 13 duplicates occurred, respectively, and for over 20 million compounds from the ZINC database, 10 duplicates occurred. To increase the discriminating power of the index, EAID has been extended, and the resulting index is termed 2-EAID. All of the over 55 million structures mentioned above were uniquely identified by 2-EAID except for two duplicates that occurred for the ZINC database. EAID and 2-EAID are the most highly discriminating indices examined to date. Thus, the two indices possess not only theoretical significance but also potential applications. For example, they could possibly be used as a supplementary reference for CAS Registry Numbers for structure documentation.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Informática
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
J Chem Inf Model
Assunto da revista:
INFORMATICA MEDICA
/
QUIMICA
Ano de publicação:
2015
Tipo de documento:
Article
País de afiliação:
China