AUTOMATIC FORMATION METHOD FOR STRUCTURAL DESCRIPTORS OF ORGANIC-COMPOUNDS FOR QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS

A graph theory approach for constructing structural descriptors for fi nding quantitative structure-property relationships (QSPR) has been su ggested. A complete enumeration of the linear fragments (chains of ato ms) of molecular structures has been performed. Atoms in chains differ both by the type of element and by the marker that reflects their che mical and topological peculiarities. QSPR-models have been developed f or various classes of chemical compounds for estimation of lipophilici ty, enthalpy of formation, boiling points, and chromatographic retenti on time. All of these QSPR-models have been simulated by a BIBIGON MAT CH PC-computer system (Basic Instrument for Building/Interactive Gener ation of Optimized Networks of Marked-Atom Chains), which implements t he method suggested.