title: Multiple regression analysis with optimal molecular descriptors.
abstract: We consider construction of optimal molecular descriptors to be used for multiple regression analysis of several properties of alcohols. The descriptors are obtained by considering shorter paths with variable weight x for carbon-oxygen bond in alcohol. In particular we consider as molecular descriptors paths of length 1, 2 and 3. The multiple regression analysis of the following molecular properties was examined: - log S (S = solubility), CSA (cavity surface area), log P (P = octanol/water partition), and log gamma (gamma = infinite solution activity coefficient). By minimizing the standard error of the regression for each property we found optimal variable weight.
authors.affiliation: Department of Mathematics and Computer Science, Drake University, Des Moines, IA 50311, USA.
authors.forename: M
authors.initials: M
authors.lastname: Randic
authors.forename: S C
authors.initials: SC
authors.lastname: Basak
mesh_terms: D000438:Alcohols / Q000737:chemistry*; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D012044:Regression Analysis; D013329:Structure-Activity Relationship
chemical_list: D000438:Alcohols