Graph-Based Methods

Attempts at quantitating molecular structure using shape-effect and geometry-based methods depict the molecule as having a surface with only incidental interest in the interior. In contrast, graph-based methods depict the molecule as being primarily a framework (the presence of atoms and their adjacency relationships) with no assumptions about a surface. Each has a rich potential for encoding structural information, and both should be explored for that potential. 

Other chemical graph-based similarities (e.g., Dice, Cosine, and Asymmetric) can be constructed using the analogous set-based formulas given in Table 15.3. As noted earlier, the main impediment to wider adoption of graph-based methods is their excessive computational demands. 

The assignment techniques can genmlly be divided into gnq)h based methods and non grai based methods. First the non graph based methods will be presented. An expert system approach is used in the DAA system [KoTh85]. 

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. 

Kernel-based method directly working on chemical graph Intestinal absorption Quantitative No [5]... 

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.). 

J.W. Raymond, C.J. Blankley and P. Willett, Comparison of chemical clustering methods using graph-based and fingerprint-based similarity measures, J. Mol. Graphics and Modelling, 2003, 21(5), 421 33. 

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