Quantitative molecular similarity analysis (QMSA) methods for property estimation: A comparison of property-based,arbitrary, and tailored similarity spaces |
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Authors: | SC Basak BD Gute D Mills |
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Institution: | Natural Resources Research Institute , University of Minnesota at Duluth , 5013 Miller Trunk Hwy., Duluth , MN , 55811 , USA |
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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 |
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Keywords: | Quantitative Molecular Similarity Analysis (QMSA) Arbitrary Qmsa Method Tailored Qmsa Method Atom Pairs Topological Indices Physicochemical Properties |
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