OEDocking TK 1.1.0

• The behavior of OEDockMethod::Hybrid from version 1.0 has been changed. OEDockMethod::Hybrid is now an alias for the most up to date docking method, currently OEDockMethod::Hybrid2. OEDockMethod::Hybrid1 now provides the same functionality that OEDockMethod::Hybrid did in version 1.0 of OEDocking TK.

New Features

• OEDocking TK is now thread safe. For details on thread safety see the “Thread Safety” section of the OEChem toolkit.

• Chemgauss4 scoring function, available both as a docking method (OEDockMethod::Chemgauss4) and scoring method (OEScoreType::Chemgauss4).

• Hybrid 2 docking method (OEDockMethod::Hybrid2), that uses Chemgauss4 for the structure based portion of the docking.

• OEHybrid class for doing hybrid docking added for convenience. OEHybrid is identical to OEDock, except that the default method is OEDockMethod::Hybrid rather than OEDockMethod::Chemgauss.

• Scoring function setup information from OEDock, OEHybrid and OEScore objects can now be saved on receptor files, decreasing the setup time for future runs.

• Fixed a bug where OEB handlers were not setup correctly sometimes due to link ordering problems.

Bug fixes

• Fixed bug generating negative image grids, that caused the negative image to extend further from the protein and penetrate less deeply into pockets than was intended.

• Fixed a bug in the local optimization (done during docking or with a call to OEScore::SystematicSolidBodyOptimize) that caused the local rotations to be less evenly spaced than they could be. This bug also affected the optimization done by the OEDock class.