DESIGN OF MOLECULES FROM QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP MODELS .1. INFORMATION-TRANSFER BETWEEN PATH AND VERTEX DEGREE COUNTS

The concept is presented for obtaining a set of graphs of molecular structures from QSAR equations and a target property or activity value. Background for this inverse imaging problem is presented. The outline is developed for a general method in which molecular connectivity indexes from QSAR equations are transformed into path counts and then into graph vertex degrees. This conversion is carried out by exact relating equations. The further construction of graphs corresponding to the degree sets is outlined. Examples are given for each aspect of the process. Subsequent papers will present derivation and proofs and a detailed example of the inverse imaging.