OEDocking 3.3.1

May 2019

  • This version of OEDocking has been built using OEToolkits 2019.Apr. The previous version was built using OEToolkits 2018.Oct.

Major bug fixes

  • POSIT now correctly uses the FRED method when there is no bound ligand in the receptor.

  • POSIT now correctly uses the FRED method when the similarity between the bound ligand and posed ligand is very low.

  • A bug that caused a memory issue in FRED has been fixed

Minor bug fixes

  • The hybrid_Score.txt file now starts at 1 instead of 0 when labeling the poses, from a Hybrid calculation.