title: Combinatorics of reaction-network posets.
abstract: 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.
authors.affiliation: Texas A&M University at Galveston, Galveston, Texas 77553-1675, USA. kleind@tamug.edu
authors.forename: Douglas J
authors.initials: DJ
authors.lastname: Klein
authors.forename: Teodora
authors.initials: T
authors.lastname: Ivanciuc
authors.forename: Anton
authors.initials: A
authors.lastname: Ryzhov
authors.forename: Ovidiu
authors.initials: O
authors.lastname: Ivanciuc
mesh_terms: D001713:Biphenyl Compounds / Q000737:chemistry; D020650:Combinatorial Chemistry Techniques; D006454:Hemoglobins / Q000737:chemistry; D008958:Models, Molecular; D010084:Oxidation-Reduction; D021281:Quantitative Structure-Activity Relationship
chemical_list: D001713:Biphenyl Compounds; D006454:Hemoglobins; C010574:biphenyl