Development of a Spectral Clustering Method for the Analysis of Molecular Data Sets. Brewer, M. J.~Chem.~Inf.~Model., 2007. doi abstract bibtex A spectral clustering method is presented and applied to two-dimensional molecular structures, where it has been found particularly useful in the analysis of screening data. The method provides a means to quantify (1) the degree of intermolecular similarity within a cluster and (2) the contribution that the features of a molecule make to a cluster. In an application of the spectral clustering method to an example data set of 125 COX-2 inhibitors, these two criteria were used to place the molecules into clusters of chemically related two-dimensional structures.
@article{Brewer:2007aa,
Abstract = {A spectral clustering method is presented and applied to two-dimensional molecular structures, where it has been found particularly useful in the analysis of screening data. The method provides a means to quantify (1) the degree of intermolecular similarity within a cluster and (2) the contribution that the features of a molecule make to a cluster. In an application of the spectral clustering method to an example data set of 125 COX-2 inhibitors, these two criteria were used to place the molecules into clusters of chemically related two-dimensional structures.},
Author = {Brewer, M.L.},
Date-Added = {2007-12-11 17:01:03 -0500},
Date-Modified = {2008-04-28 14:10:42 -0400},
Doi = {10.1021/ci600565r},
Journal = {J.~Chem.~Inf.~Model.},
Keywords = {spectral clustering},
Local-Url = {file://localhost/Users/rguha/Documents/articles/ci600565r.pdf},
Title = {Development of a Spectral Clustering Method for the Analysis of Molecular Data Sets},
Year = {2007},
Bdsk-File-1 = {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},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/ci600565r}}
Downloads: 0
{"_id":"RexRpvp5t3H3K6PRE","bibbaseid":"brewer-developmentofaspectralclusteringmethodfortheanalysisofmoleculardatasets-2007","downloads":0,"creationDate":"2016-02-18T13:03:35.136Z","title":"Development of a Spectral Clustering Method for the Analysis of Molecular Data Sets","author_short":["Brewer, M."],"year":2007,"bibtype":"article","biburl":"https://dl.dropboxusercontent.com/u/26998770/main.bib","bibdata":{"bibtype":"article","type":"article","abstract":"A spectral clustering method is presented and applied to two-dimensional molecular structures, where it has been found particularly useful in the analysis of screening data. The method provides a means to quantify (1) the degree of intermolecular similarity within a cluster and (2) the contribution that the features of a molecule make to a cluster. In an application of the spectral clustering method to an example data set of 125 COX-2 inhibitors, these two criteria were used to place the molecules into clusters of chemically related two-dimensional structures.","author":[{"propositions":[],"lastnames":["Brewer"],"firstnames":["M.L."],"suffixes":[]}],"date-added":"2007-12-11 17:01:03 -0500","date-modified":"2008-04-28 14:10:42 -0400","doi":"10.1021/ci600565r","journal":"J.~Chem.~Inf.~Model.","keywords":"spectral clustering","local-url":"file://localhost/Users/rguha/Documents/articles/ci600565r.pdf","title":"Development of a Spectral Clustering Method for the Analysis of Molecular Data Sets","year":"2007","bdsk-file-1":"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","bdsk-url-1":"http://dx.doi.org/10.1021/ci600565r","bibtex":"@article{Brewer:2007aa,\n\tAbstract = {A spectral clustering method is presented and applied to two-dimensional molecular structures, where it has been found particularly useful in the analysis of screening data. The method provides a means to quantify (1) the degree of intermolecular similarity within a cluster and (2) the contribution that the features of a molecule make to a cluster. In an application of the spectral clustering method to an example data set of 125 COX-2 inhibitors, these two criteria were used to place the molecules into clusters of chemically related two-dimensional structures.},\n\tAuthor = {Brewer, M.L.},\n\tDate-Added = {2007-12-11 17:01:03 -0500},\n\tDate-Modified = {2008-04-28 14:10:42 -0400},\n\tDoi = {10.1021/ci600565r},\n\tJournal = {J.~Chem.~Inf.~Model.},\n\tKeywords = {spectral clustering},\n\tLocal-Url = {file://localhost/Users/rguha/Documents/articles/ci600565r.pdf},\n\tTitle = {Development of a Spectral Clustering Method for the Analysis of Molecular Data Sets},\n\tYear = {2007},\n\tBdsk-File-1 = {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},\n\tBdsk-Url-1 = {http://dx.doi.org/10.1021/ci600565r}}\n\n","author_short":["Brewer, M."],"key":"Brewer:2007aa","id":"Brewer:2007aa","bibbaseid":"brewer-developmentofaspectralclusteringmethodfortheanalysisofmoleculardatasets-2007","role":"author","urls":{},"keyword":["spectral clustering"],"downloads":0},"search_terms":["development","spectral","clustering","method","analysis","molecular","data","sets","brewer"],"keywords":["spectral clustering"],"authorIDs":[],"dataSources":["c5japf9eAQRaeMS4h"]}