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• W1965612834 abstract "We present a computational procedure aimed at understanding enzyme selectivity and guiding the design of drugs with respect to selectivity. It starts from a set of 3D structures of the target proteins characterized by the program GRID. In the multivariate description proposed, the variables are organized and scaled in a different way than previously published methodologies. Then, consensus principal component analysis (CPCA) is used to analyze the GRID descriptors, allowing the straightforward identification of possible modifications in the ligand to improve its selectivity toward a chosen target. As an important new feature the computational method is able to work with more than two target proteins and with several 3D structures for each protein. Additionally, the use of a 'cutout tool' allows to focus on the important regions around the active site. The method is validated for a total number of nine structures of the three homologous serine proteases thrombin, trypsin, and factor Xa. The regions identified by the method as being important for selectivity are in excellent agreement with available experimental data and inhibitor structure-activity relationships." @default.
• W1965612834 created "2016-06-24" @default.
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• W1965612834 date "2000-07-25" @default.
• W1965612834 modified "2023-10-10" @default.
• W1965612834 title "GRID/CPCA: A New Computational Tool To Design Selective Ligands" @default.
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• W1965612834 doi "https://doi.org/10.1021/jm000934y" @default.
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