Structural design inverse problems for topological indices in QSAR/QSPR studies
М. И. Скворцова, Igor I. Baskin, Vladimir A. Palyulin, O. L. Slovokhotova, N. S. Zefirov · AIP conference proceedings · 1995
The inverse problem in QSAR/QSPR studies is the search for a complete set of chemical structures with a given range of activity/property values using QSAR/QSPR correlation equations. A solution of the inverse problem in the case of correlation of activity/property with topological indices (invariants of molecular graphs) consists in an exhaustive generation of molecular graphs with the given values of these topological indices. Several approaches to inverse problem for the case of selected topological indices as well as some real examples of structure reconstruction are discussed.