Derivatives in discrete mathematics: a novel graph-theoretical invariant for generating new 2/3D molecular descriptors. I. Theory and QSPR application

In this report, we present a new mathematical approach for describing chemical structures of organic molecules at atomic-molecular level, proposing for the first time the use of the concept of the derivative ( ) of a molecular graph (MG) with respect to a given event ( E ), to obtain a new family of...

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Bibliographic Details
Published in:	Journal of computer-aided molecular design Vol. 26; no. 11; pp. 1229 - 1246
Main Authors:	Marrero-Ponce, Yovani, Santiago, Oscar Martínez, López, Yoan Martínez, Barigye, Stephen J., Torrens, Francisco
Format:	Journal Article
Language:	English
Published:	Dordrecht Springer Netherlands 01.11.2012 Springer Nature B.V
Subjects:	Animal Anatomy Atomic properties Atoms & subatomic particles Chemistry Chemistry and Materials Science Computer Applications in Chemistry Computer Simulation Derivatives Drug Design Graph theory Graphs Histology Incidence Invariants Mathematical models Mathematics Models, Chemical Models, Theoretical Molecular chemistry Molecular structure Morphology Nuclei Organic Chemicals - chemistry Organic Chemicals - pharmacology Physical Chemistry Quantitative Structure-Activity Relationship Three dimensional Invariant QSPR study Molecular graph Sub-graph Physicochemical property Frequency matrix Discrete mathematics Derivatives of 2-furylethylene Derivative of molecular graph Chemical graph theory Incidence matrix
ISSN:	0920-654X, 1573-4951, 1573-4951
Online Access:	Get full text
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