Quantitative molecular similarity analysis (QMSA) methods for property estimation: a comparison of property-based, arbitrary, and tailored similarity spaces.

Subhash C Basak; Brian D Gute; D. Mills

doi:10.1080/1062936021000043463

Quantitative molecular similarity analysis (QMSA) methods for property estimation: a comparison of property-based, arbitrary, and tailored similarity spaces.

Subhash C Basak, Brian D Gute, D. Mills

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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

Original language	English (US)
Pages (from-to)	727-742
Number of pages	16
Journal	SAR and QSAR in environmental research
Volume	13
Issue number	7-8
DOIs	https://doi.org/10.1080/1062936021000043463
State	Published - Dec 2002

Bibliographical note

Funding Information:
The authors acknowledge the financial support of this research by grant F496200210138 from the United States Air Force Office of Scientific Research. This is contribution number 320 from the Center for Water and the Environment of the Natural Resources Research Institute.

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Quantitative molecular similarity analysis (QMSA) methods for property estimation: a comparison of property-based, arbitrary, and tailored similarity spaces.

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