BROOD 3.0.0¶
July 2015
This is a significant release of BROOD. It primarily to add user-requested features and to fix user-reported bugs. It includes important improvements in all four programs included in the BROOD suite as well as numerous bug fixes. This release of BROOD also include support for several new Linux platforms as well as support for MPI multi-processing on Windows.
Platform Support¶
Added support for RedHat 6, 7, Ubuntu 14, OSX 10.7, 10.8, 10.9
Dropped support for RedHat 5 32 bit and OSX 10.6
Added MPI support for Windows
This will be the last release for SuSe 11
vBROOD¶
Added auto-suggestion of fragments for replacement in query
Reduced arbitrary strict stereo in query build
Streamlined query building, searching and results view
Improved cluster handling in hitlist filtering
Added 2D alignment of results viewing
Added upper and lower bound to filter properties
Results Viewer¶
Annotation of hitlist molecules with color atoms
Improved cluster navigation
Cleaned up cluster naming and manipulation
Improved viewer widget layout
Improved visibility of keyboard shortcuts and navigation
BROOD¶
Substantial improvement to the calculation of local strain
Improved elimination of over-strained analogs
Added the ability to suppress protein output in hitlists
Added the ability to annotate results with similar molecules from a user collection
Added protein selectivity
Fixed problems with property flag
Fixed bug in frequency data
Added upper and lower bound to filter properties
CHOMP¶
Added the ability to pull fragment conformations from user-supplied structure database
Added new fragment database derived from ChEMBL [Bento-2014]
Mapping of top 5 source molecules onto each fragment
Added enumeration of stereochemistry to CHOMP
Fixed inconsistency between single-processor and MPI duplicate removal
Merge¶
Improved user interface with clearer output and verbose output
Added support for duplicate recognition and removal
Added ability to overwrite existing databases if necessary