COSMOfrag Version 3.2 (June 2009)

New features of this distribution include:

• The molecules in the COSMOfrag database (CFDB) have been analyzed extensively for conformers using COSMOconf. The database has been cleaned up and reoptimized geometries for 28330 molecules are included.
• The COSMOtherm functionalities are now included as subroutines in the COSMOfrag program. The perfomance is thereby significantly improved.
• A Mac OS version for Intel CPUs is now available.
• A molecular perception of charged molecules is now enabled.
  (Please note that a reasonable fragmentation is not yet possible)
• Several small bugfixes and perfomance improvements are included

COSMOfrag Version 3.1 (May 2008)

New features of this distribution include:

• Improved treatment of large cyclic systems of up to 16 ring atoms.
• Improved 1-octanol water partition coefficient prediction.
• The COSMofrag database now consists of more then 65000 molecules.
• New features to handle stereo centres and E/Z isomers of double bonds.

Pipeline Pilot components are available for standard applications and relevant ADME properties like:

• Intestinal Absorption Coefficient,
• Blood-Brain Partitioning Coefficient,
• Binding to Human Serum Albumin,
• Octanol-Water Partition Coefficient,
• Water solubility.

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