Clustering of chemical databases by means of the projection of maximum overlapping sets similarity measurements onto multidimensional spaces |
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Authors: | Gonzalo Cerruela García Irene Luque Ruiz Miguel Ángel Gómez-Nieto |
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Institution: | (1) Department of Computing and Numerical Analysis, University of Córdoba, Campus Universitario de Rabanales, Albert Einstein Building, E-14071 Córdoba, Spain |
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Abstract: | In this paper, we propose a new method for clustering of chemical databases based on the representation of measurements of structural similarity onto multidimensional spaces. The proposed method permits the tuning of the clustering process through the selection of the dimension of the projection space, the normal vectors and the sensibility of the projection process. The structural similarity of each element regarding to the database elements is projected onto the defined spaces generating clusters that represent the characteristics and diversity of the database and whose size and characteristics can be easily adjusted. |
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Keywords: | clustering chemical databases similarity measurements maximum overlapping set |
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