OEDocking TK 4.3.0

New features

• Flexible Posit now uses FF14SB-SAGE force field for the protein/ligand complex optimization.

• A new overload of SetupRef has been added that allows using OEShapeFit with a bound ligand as the reference.

• The following new methods have been added to enable internal conformation generation in OEShapeFitOptions:

  • SetFullConformationSearch

  • GetFullConformationSearch

• A new class, OEShapeFitOptions, has been added that allows estimating pose prediction confidence against different reference systems. This new class is complementary to the existing function OEGetEstimatedPositProbability.

Major bug fixes

• An issue has been fixed where relaxation failed in OEPosit when the pose relaxation mode was set to either ALL or CLASHED.

• An issue causing generation of bent ring structures and high strain poses when performing OEPosit has been fixed.

• An issue has been fixed that caused flexible OEPosit with ALL relaxation mode to fail while generating nonclashing poses when NONE was successful.

Minor bug fixes

• An issue where Dock passed too many conformers for flexible optimization with relaxation in OEPosit has been fixed. Now, OEShapeFit no longer passes too many conformers for flexible optimization that could occasionally cause a less accurate conformer to become the top predicted pose.

• The Dock method with relaxation has been modified to be more aligned with other modes of failure when ligand charge assignments fail.