OpenEye ihave announce the release of POSIT v3.1, the component of the OEDocking suite devoted to pose prediction.
This update includes:
- 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.
POSIT is designed for the posing problem in lead optimization, i.e. how best to leverage project information from previous protein-ligand structures to predict the pose of a new ligand. It does this by assessing the similarity of the new ligand to known bound structures. Performance degrades as similarity decreases and so at some point it is worth searching more exhaustively.