Modelling molecular structures for computer-assisted studies of drug structure-activity relations
Borka Jerman-Blažič, Milan Randić · OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) · 1983
The characterizations of structure by selected graph invariant is used as an element for model building in the study of quantitative structure activity relations. The path numbers Pi were adopted as the basic graph invariants. Euclidian distance between two sequences of path numbers, which are considered as position vectors in an n-dimensional space, was the measure of similarity between the two structures. The results, which proceeded from the application of the method on a set of 38 substituted barbituratic acids show that path enumeration model offer suitable basis for QSAR analysis and deserve further attention.