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.