Combinatorics of reaction-network posets. Academic Article uri icon


  • Reaction networks are viewed as derived from ordinary molecular structures related in reactant-product pairs so as to manifest a chemical super-structure. Such super-structures then are candidates for applications in a general combinatoric chemistry. Notable additional characterization of a reaction super-structure occurs when such reaction graphs are directed, as for example when there is progressive substitution (or addition) on a fixed molecular skeleton. Such a set of partially ordered entities is in mathematics termed a poset, which further manifests a number of special properties, as then might be utilized in different applications. Focus on the overall "super-structural" poset goes beyond ordinary molecular structure in attending to how a structure fits into a (reaction) network, and thereby brings an extra "dimension" to conventional stereochemical theory. The possibility that different molecular properties vary smoothly along chains of interconnections in such a super-structure is a natural assumption for a novel approach to molecular property and bioactivity correlations. Different manners to interpolate/extrapolate on a poset network yield quantitative super-structure/activity relationships (QSSARs), with some numerical fits, e.g., for properties of polychlorinated biphenyls (PCBs) seemingly being quite reasonable. There seems to be promise for combinatoric posetic ideas.

published proceedings

  • Comb Chem High Throughput Screen

author list (cited authors)

  • Klein, D. J., Ivanciuc, T., Ryzhov, A., & Ivanciuc, O.

citation count

  • 9

complete list of authors

  • Klein, Douglas J||Ivanciuc, Teodora||Ryzhov, Anton||Ivanciuc, Ovidiu

publication date

  • November 2008