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¶
The adiabatic optimization algorithm of
ShapeFitmethod for pose generation in OEPosit has been replaced by a new simultaneous flexible fitting algorithm, as implemented in OEShapeFit. The new algorithm uses Sage as the default forcefield, instead of MMFF.
Major bug fixes¶
An issue that caused a segmentation fault when using CacheScoringSetup has been fixed.