COSMOtherm: Using COSMOtherm it is possible to compute all kinds of of thermodynamic properties which are of interest not only for chemical engineering, but also for life science applications.
COSMOfrag: An efficient fragmentation of molecules by molecular fragments from a precalculated database is realized in the COSMOfrag software, allowing for the construction of approximate σ-profiles. Thus, ADME property prediction with COSMOtherm or similarity screenings with COSMOsim becomes usable in high-troughput screening.
COSMOsim: Since σ-profiles from COSMOtherm have proven as the crucial information for surface interactions of molecules in liquid states, they most likely also carry a large part of information required for the estimation of desolvation and binding processes, which are responsible for the inhibition of enzyme receptors by drug molecules. Thus a high similarity with respect to the σ-profiles appears to be a necessary condition for drugs of similar physiological action. In the new COSMOsim extension to COSMOfrag, this insight is translated into a σ-profile based drug similarity measure SMS for the detection of new bioisosteric drug candidates.
COSMOmic: describes micelles or biomembranes as liquid layers, partition coefficients of solutes are determined very efficiently and without the need of additional fitting of parameters. Possible applications are the calculation of partition coefficients, probability distributions, free energy profiles of neutral and ionic solutes in spherical micelles or lamellar micelles like phospholipid biomembranes. Future applications will be the possibilites to calculate permeability coefficients of solutes through membranes and the determination of Flory-Huggins like parameters that can serve as input for meso-scale applicationslike DPD.