Generalized molecular descriptors derived from event-based discrete derivative

In the present study, a generalized approach for molecular structure characterization is introduced, based on the relation frequency matrix (F) representation of the molecular graph and the subsequent calculation of the corresponding discrete derivative (finite difference) over a pair of elements (a...

Full description

Autores:

Tipo de recurso:

Fecha de publicación:

2016

Institución:

Universidad Tecnológica de Bolívar

Repositorio:

Repositorio Institucional UTB

Idioma:

eng

OAI Identifier:

oai:repositorio.utb.edu.co:20.500.12585/9005

Acceso en línea:

https://hdl.handle.net/20.500.12585/9005

Palabra clave:

Atom-based derivative index
Discrete derivative
DIVATI
Event criterion
Fingerprint
Frequency matrix
PCA
QSAR/QSPR
TOMOCOMD-CARDD
Carbon
Halogen
Furan derivative
Algorithm
Atom
Chemical structure
Computer interface
Controlled study
Factor analysis
Hydrophobicity
Molecular biology
Priority journal
Quantitative structure property relation
Review
Algorithm
Chemical model
Chemistry
Software
Algorithms
Furans
Models, Chemical
Software

Rights

restrictedAccess

License

http://creativecommons.org/licenses/by-nc-nd/4.0/