A New Descriptor for Structure−Property and Structure−Activity Correlations
Milan Randić, Subhash C. Basak · Journal of Chemical Information and Computer Sciences · 2001
We consider an improvement of a multiple regression analysis (MRA) for the correlation of boiling points of alcohols using descriptors that involve a variable part. In the search for the best descriptors based on weighted paths we came upon a novel molecular descriptor, the use of which was apparently overlooked in the past. The novel descriptor counts paths of length three; however, only those associated with an oxygen atom are counted.