Optimal Molecular Descriptors Based on Weighted Path Numbers
Milan RandićDepartment of Mathematics and Computer Science, Drake University, Des Moines, Iowa 50311, National Institute of Chemistry, Hajdrihova 19, P.O. Box 3430, Ljubljana, Slovenia, and Natural Resources Research Institute, Center for Water and Environment, University of Minnesota, Duluth, Minnesota 55811Subhash C. BasakDepartment of Mathematics and Computer Science, Drake University, Des Moines, Iowa 50311, National Institute of Chemistry, Hajdrihova 19, P.O. Box 3430, Ljubljana, Slovenia, and Natural Resources Research Institute, Center for Water and Environment, University of Minnesota, Duluth, Minnesota 55811
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Annotatsiya
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.
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