POSIT 3.1.0

June 2014

Major Features

  • The hybrid and fred algorithms have been incorporated into posit, the appropriate method is determined by analyzing the ligand to pose against the input receptors.
  • Multiprocessing has been enabled through the use of MPI, to speed calculations.
  • posit now supports a list of receptors files or .lst file as input. This overcomes command-line limitations for the number of receptors that can be used simultaneously.
  • Added a MEDIOCRE result rating for results between 33% and 50% probability.
  • Command line parameters have been simplified and updated to be compatible with the OEDocking Suite of tools. The following command-line options have been removed, see the documentation for full details.
    • outcomplexes
    • outreceptors
    • clashcomplexes
    • clashreceptors
    • alternatePoses
    • cleanupWithProtein
    • mcs
    • minInitialProbability
    • minInitialTanimotoCombo
    • minTanimotoCombo
    • probabilityStop
    • scatter
    • selectReceptorBy
    • strain

Major Bug Fixes

  • posit no longer automatically strips out incoming SDData fields.

Minor Bug Fixes

  • The default for the option -ignore_nitrogen_stereo has been changed to true to account for the nature of time-averaged crystallographic structures.