Setting up a large set of protein-ligand PDB complexes for the development and validation of knowledge-based docking algorithms von Diago, Luis A, Morell, Persy, Aguilera, Longendri, Moreno, Ernesto

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Results from the docking simulations performed for 542 complexes from the PDB2005 dataset, using three different sets of chemical matching rules von Diago, Luis A, Persy Morell, Longendri Aguilera, Moreno, Ernesto

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Examples of molecules that were correctly protonated by the modified Babel program von Diago, Luis A, Persy Morell, Longendri Aguilera, Moreno, Ernesto

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Distribution of probable (F) and very probable (VF) protein-ligand complexes, given in percent relative to the number of matching pairs von Diago, Luis A, Persy Morell, Longendri Aguilera, Moreno, Ernesto

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Examples of statistical data extracted from the database von Diago, Luis A, Persy Morell, Longendri Aguilera, Moreno, Ernesto

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Relationships between different variables in the database von Diago, Luis A, Persy Morell, Longendri Aguilera, Moreno, Ernesto

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Implementation of the database in a SQL Server von Diago, Luis A, Persy Morell, Longendri Aguilera, Moreno, Ernesto

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