title: Quantitative molecular similarity analysis (QMSA) methods for property estimation: a comparison of property-based, arbitrary, and tailored similarity spaces.
abstract: Three classes of arbitrary quantitative molecular similarity analysis (QMSA) methods have been computed using atom pairs, topological indices, and physicochemical properties. Tailored QMSA models have been developed using a selected number of TIs chosen by ridge regression. The methods have been applied to the K-nearest neighbor based estimation of log P of two sets of chemicals. Results show that the property-based and tailored QMSA methods are superior to the arbitrary similarity methods in estimating log P of both sets of chemicals
authors.affiliation: Natural Resources Research Institute, University of Minnesota at Duluth, 5013 Miller Trunk Hwy., Duluth, MN 55811, USA. sbasak@nrri.umn.edu
authors.forename: S C
authors.initials: SC
authors.lastname: Basak
authors.forename: B D
authors.initials: BD
authors.lastname: Gute
authors.forename: D
authors.initials: D
authors.lastname: Mills
mesh_terms: D055598:Chemical Phenomena; D002627:Chemistry, Physical; D004785:Environmental Pollutants / Q000009:adverse effects*; D005544:Forecasting; D008962:Models, Theoretical; D018570:Risk Assessment; D013329:Structure-Activity Relationship
chemical_list: D004785:Environmental Pollutants