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Fachbereich Chemie
     
SPORES
Structure PrOtonation and REcognition System
T. ten Brink, T. E. Exner
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.
License Information
Versions for LINUX and Win32 are available here under a free academic license.
For a commercial copy please contact thomas.exner@uni-konstanz.de.
References:
1) ten Brink, T.; Exner, T. E. "The Influence of Protonation States on Protein-Ligand Docking Results" J.Chem.Inf.Model. 49, 1535-1546 (2009).
2) 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).
thomas.exner@uni-konstanz.de last update: Jan 15, 2016