COSMOfrag is a tool which performs the rapid, automated fragmentwise construction of approximate σ-profiles of larger molecules using the σ-profiles of similar fragments in a large database of precalculated molecules. This enables a slightly approximate, but fast COSMOtherm property prediction for new and large molecules as well as COSMOsim similarity screenings of σ-profiles.
ADME property prediction with COSMOfrag and COSMOtherm
Since thermodynamic calculations with COSMOtherm only require fractions of a second the overall speed of the COSMO-RS method
is mainly determined by the time demand of the underlying quantum chemical calculations for the molecules. However, even single
point DFT/COSMO calculations with a small basis set (BP-SVP) on semiempirical AM1 molecular geometries are unfeasible for
pre-screening up to hundreds of thousands or millions of potential drug candidates. The fragmentation of molecules with
COSMOfrag allows for building up approximate σ-profiles of larger molecules, which can then be used for property
predictions with COSMOtherm at very small loss of accuracy.
The COSMOfrag program has been applied to a variety of Life Science property predictions. Systems on which calculation
with full cosmo have been undertaken before. (Examples)
Release Notes for COSMOfrag
System-Requirements for COSMOfrag