A characterization of molecular similarity methods for property prediction

Authors:
Mark Johnson;Subhash Basak;Gerald Maggiora
Affiliations:
Computational Chemistry, The Upjohn Company, Kalamazoo, MI 49007 USA;Natural Resource Institute, University of Minnesota, Duluth, Minnesota 55811 USA;Computational Chemistry, The Upjohn Company, Kalamazoo, MI 49007 USA
Venue:
Mathematical and Computer Modelling: An International Journal
Year:
1988

Citing 3
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Abstract

Molecular similarity methods are providing new tools for searching molecular databases, selecting compounds for drug screening, predicting molecular properties and modeling drug receptor sites (Johnson et al., 1987; Maggiora et al., 1987). This paper positions these methods amongst the more traditional a priori and algebraic methods for predicting property values and for finding a compound with a desired property value. Instances where these methods may complement each other are also noted.