We will summarize the latest developments for our protein-ligand docking software PLANTS (Protein-Ligand ANT System) [1][2][3]. This will include the pre-processing of the ligands and the protein performed by the program SPORES (Structure PrOtonation and REcognition System), parameterization of a new scoring function, as well as the inclusion of additional degrees of freedom into the docking process like flexible side chains and essential water molecules. The use of constraints from experimental data for improving the docking poses will be presented. Finally, an outlook towards the possible usage of the PLANTS approach for the flexible alignment of multiple ligands will be given.
References
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Exner, T., Korb, O. & ten Brink, T. New and improved features of the docking software PLANTS. Chemistry Central Journal 3 (Suppl 1), P16 (2009). https://doi.org/10.1186/1752-153X-3-S1-P16
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DOI: https://doi.org/10.1186/1752-153X-3-S1-P16