Directed Reaction Graphs as Posets Chapter uri icon


  • Reaction diagrams are considered especially for the circumstance of progressive substitution (or addition) on a fixed molecular skeleton, and it is noted that these naturally form Hasse diagrams for a partially ordered set (or poset) of the substituted structures. The possibility that different properties are similarly ordered is a further natural consideration, and is here illustrated for several different properties for (methyl & chloro) substituted benzenes. This posetic approach thence provides a novel approach to structure/ property and structure/bioactivity correlations, with focus in some sense beyond simple molecular structure, in that this approach attends to how a structure fits into a systematic (reaction) network of structures. Different manners for fitting and prediction of properties are noted, with illustration of an especially simple poset-average scheme. Some numerical evidence indicates that such approaches are quite reasonable. It is emphasized that such directed reaction graphs admitting posetic treatment are widespread. 2006 Springer-Verlag Berlin Heidelberg.

author list (cited authors)

  • Klein, D. J., & Ivanciuc, T.

citation count

  • 1

complete list of authors

  • Klein, DJ||Ivanciuc, T

Book Title

  • Partial Order in Environmental Sciences and Chemistry

publication date

  • January 2006