Development of a spectral clustering method for the analysis of molecular data sets |
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Authors: | Brewer Mark L |
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Institution: | Computational Chemistry Group, Evotec (UK) Limited, 111 Milton Park, Abingdon, Oxfordshire OX14 4RZ, United Kingdom. mark.brewer@evotec.com |
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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. |
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