Optimal Molecular Descriptors Based on Weighted Path Numbers
Milan Randić, Subhash C. Basak · Journal of Chemical Information and Computer Sciences · 1999
We consider weighted path numbers as molecular descriptors for structure−property−activity studies. However, instead of using prescribed weights for paths we have optimized the weights so that the standard error in regression analysis is as small as possible. In particular we consider the boiling points of alcohols and use of weighted paths to differentiate an oxygen from a carbon atom.