Maximum Symmetrical Split of Molecular Graphs. Application to Organic Synthesis Design.

Abstract

2005 Computers in chemistry V 0380 Maximum Symmetrical Split of Molecular Graphs. Application to Organic Synthesis Design. -(VISMARA*, P.; TOGNETTI, Y.; LAURENCO, C.; J. Chem. Inf. Model. (J. Chem. Inf. Comput. Sci.) 45 (2005) 3, 685-695; Lab. Inf. Rob. Microelectron., CNRS, Univ. Montpellier II, F-34392 Montpellier, Fr.; Eng.) -Lindner 32-208

Search for Complexity Generating Chemical Transformations by Combining Connectivity Analysis and Cascade Transformation Patterns

“…The first one, proposed by Bertz and Sommer consists in recognizing disjoint isomorphic substructures to enable the search for reflexive or two-directional routes . In the second, described by Vismara et al, the detection of potential symmetry is formalized in graph-theoretical terms as the maximum symmetrical split of a molecular graph . Other conception for symmetrical disconnections have been proposed by Tanaka et al, based on quantification of the bond centrality (BC) that increases toward the center of a molecule …”

“…30 In the second, described by Vismara et al, the detection of potential symmetry is formalized in graph-theoretical terms as the maximum symmetrical split of a molecular graph. 31 Other conception for symmetrical disconnections have been proposed by Tanaka et al, based on quantification of the bond centrality (BC) that increases toward the center of a molecule. 32 For complex polycyclic systems, Corey has proposed the heuristics strategy to perceive strategic disconnections taking into account the synthetic difficulty.…”