Related Experiment Videos
Quantitative molecular similarity analysis (QMSA) methods for property estimation: a comparison of property-based,
1Natural Resources Research Institute, University of Minnesota at Duluth, 5013 Miller Trunk Hwy., Duluth, MN 55811, USA. sbasak@nrri.umn.edu
SAR and QSAR in Environmental Research
|February 7, 2003
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