Pharmazeutische 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.exnerspam prevention@uni-konstanz.de.

References

  1. The Influence of Protonation States on Protein-Ligand Docking Results
    ten Brink, T.; Exner, T. E.
    J.Chem.Inf.Model. 49, 1535-1546 (2009)
  2. pKa Based Protonation States and Microspecies for Protein-Ligand Docking
    ten Brink, T.; Exner, T. E.
    J.Comput.Aided Mol.Des. 24, 935-942 (2010)