Fall 2022

New features

  • The Posit application now uses the new OEShapeFit API for flexible fitting with Shape/Color and Forcefield. The new algorithm replaces the currently existing ShapeFit algorithm that uses adiabatic optimization. A modified ShapeFit algorithm optimizes the shape and chemical similarity between the fit molecule and bound ligand present in the reference design unit, along with intra-molecular forcefield energies of the fit molecule. The SAGE ligand force field is used during this optimization.

  • Spruce Filter was added to MakeReceptor, to assist in structure standardization prior to structure preparation.

Minor bug fixes

  • Posit now prints out more concise warning messages.

OEDocking TK 4.2.0

New features

Major bug fixes

  • An issue that caused a segmentation fault when using CacheScoringSetup has been fixed.

Documentation changes