COSMOquick Version 1.0 (April 2012)

COSMOquick, GUI and driver for COSMOfrag is released.

• Accurate solubility predictions with multiple reference solvents can be carried out
• Workflow for cocrystal screening is now available
• ADME predictions can be carried out with COSMOquick

COSMOfrag Version 3.3 (Juli 2011)

New features of this distribution include:

• The 9-letter unique name for the molecular identification has been replaced by a 12-letter unique name to handle ions.
• With the new TRY_CHARGE keyword total charges of ±1 are tested, if no neutral structure can be assigned.
• The keyword CFCOSMO has been introduced to produce approximate cosmo-files for the use in COSMOsim3D.
• Some rare elements are now allowed in the compound with the ALLOW_RARE keyword. Possible elements are: Sn, Sb, Te, Hg, Bi.
• The molecules in the COSMOfrag database (CFDB) have been extended with compounds including the rare elements.
• A fast solvent screening is now enenabled using the CTTABCOMP keyword

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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