Chemical graph theory method

A connection table has been the predominant form of chemical structure representation in computer systems since the early 1980s and it is an alternative way of representing a molecular graph. Graph theory methods can equally well be applied to connection table representations of a molecule. 

Lajiness MS. Molecular similarity-based methods for selecting compounds for screening. In Rouvray DH, editor, Computational chemical graph theory. New York Nova Science Publishers, 1990 299-316. 

The chapter is divided into the following sections. First, a brief introduction to group contribution methods is given with a major emphasis on the concept and limitations of this technique. An introduction to the use of chemical graph theory and how it applies to polymers and in particular to the dielectric constant is given next. Application of the method to a number of polyimides is then demonstrated and predictions are compared to experimental results. 

Trinajstic, N., Enumeration of Isomeric Acyclic Structures, in Computational Chemical Graph Theory Characterization, Enumeration and Generation of Chemical Structures by Computer Methods, S. Nikolic et al., Editors, 1991. Ellis Horwood New York. 

As has already been shown, graph theory methods were first used in chemical kinetics by King and Altman who applied them to linear enzyme mechanisms [1] to derive steady-state kinetic equations. Vol kenshtein and Gol dshtein in their studies during the 1960s [2 1] also elaborated a new formalism for the derivation of steady-state kinetic equations based on graph theory methods ("Mason s rule , etc.). 

Lajiness, M.S. (1990). Molecular Similarity-Based Methods for Selecting Compounds for Screening. In Computational Chemical Graph Theory (Rouvray, D.E., ed.). Nova Science Publishers, New York (NY), pp. 299-316. 

Chemical graph theory has been the basis for new applications in structure-property methods during recent years. With an emphasis on the molecular skeleton, numerical indexes have been developed that represent features of molecular structure. These indexes are numerical values that parallel variation... 

Based on the use of chemical graph theory as described above, various indexes of molecular structure have been developed. These indexes may all be termed topological indexes. In the molecular connectivity method, indexes have been developed to characterize various aspects of molecular structure. The kappa shape indexes were developed so that shape measures could be directly entered in QSAR analyses. Each of these indexes characterizes the whole molecule with respect to one or more aspects of structure. In chemistry it is also of interest to characterize the skeletal atoms. In this final section we review briefly an investigation of the skeletal atoms as vertexes in the molecular graph as a basis for an atom descriptor. 

N. Trinajstic, S. Nikolic, J. von Knop, W.R. Muller, and K. Szymanski, Computational chemical graph theory—Characterization, enumeration and generation of chemical structures by computer methods, Horwood/Simon Schuster, New York, 1991, pp. 263-266. 

Kekule valence structures have been around for over 135 years. They have received considerable attention, particularly in the early developments of the VB method from about 1935 to 1960, and yet conjugated circuits remained a hidden treasure . It was only with the revival of chemical graph theory in the mid-1960s that topological and combinatorial features of chemical structure received a fresh attention. This revival of chemical graph theory owes... 

The three versions of the minimal steric difference method for evaluation of steric effects are described in Chapters 4,5 and 6. Topological indices derived in the framework of chemical graph theory are discussed in Chapter 3, Good results obtained in the study of octane numbers for alkanes justify the attentive investigation of the possibilities of topological indices for QSAR-studies, Up to now, only the Randici index was studied in this respect (see refs, quoted in Chap.3),... 

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