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SPORES
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Structure PrOtonation and REcognition System
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T. ten Brink, T. E. Exner
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Structure preparation is a key step for the set up of protein-ligand-docking experiments. SPORES is a structure recognition tool for automated protein and ligand
preparation. SPORES generates connectivity, hybridisation, atom and bond types from the coordinates of the molecule`s heavy atoms and hydrogen atoms to the
structure. The protonation can either be done by just adding missing hydrogen atoms or as a complete reprotonation. SPORES is able to generate different protonation states,
tautomers and stereoisomers for a given structure.
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License Information
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Versions for LINUX and Win32 are available here under a free academic license.
For a commercial copy please contact thomas.exner@uni-konstanz.de.
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References:
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1)
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ten Brink, T.; Exner, T. E. "The Influence of Protonation States on Protein-Ligand Docking Results" J.Chem.Inf.Model. 49, 1535-1546 (2009).
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2)
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ten Brink, T.; Exner, T. E. "pKa Based Protonation States and Microspecies for Protein-Ligand Docking" J.Comput.Aided Mol.Des. 24, 935-942 (2010).
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