Scoring functions now work via a plug-in architecture. This provides several
The primary scoring function and the rescoring functions can be
selected at run time.
The rescoring functions are now incorporated into the main DockIt
executable so there are no separate rescoring programs to run. This
results in a significant overall speedup in runs.
The scoring function plugin system is exported in an open API which
allows users to program and use their own scoring (or rescoring)
functions. These functions can be used by DockIt in exactly the same
way as the Metaphorics provided functions. The new functions can be
mixed and matched with the provided functions at run time.
The PLP and PMF scoring functions now compute derivatives so they can be used
as primary scoring functions.
PLP atom typing is now applied to cofactors and non-standard amino acids present in the protein.
Improvements and bug fixes, particularly to the utility and analysis programs.
For further information see the online documentation.