COSMOquick 1.7 released
COSMOquick 1.7 is available now for Windows 64bit, Linux 64bit and MacOS.
New features include:
Support of the COSMOtherm TZVP level
COSMOquick (and COSMOfrag) support now the higher quality COSOMtherm TZVP level of theory. All structures of the underlying database (CFDB) have been re-optimized at this level and the former SVP-level is deprecated now. Therefore, old databases cannot not be used anymore with the new version of COSMOquick.
Sigma-surface based tautomer generator
This module allows now for an automatic tautomer search starting from either a SMILES or a .cosmo file. Sites considered for proton exchange are derived from the hot spots of the sigma-surface. Tautomer candidates are generated systematically and structures are optimized semi-empirically. Finally, a set of tautomer candidates within a certain energy windows is obtained.
Generation of ternary phase diagrams (e.g. for cocrystal systems)
This drug development module allows for the generation and plotting of ternary phase diagrams of 2 solutes (e.g. cocrystal and coformer) and a solvent (mixture). Parameters such as stoichiometry, fusion temperature and enthalpy, and cocrystal solubility product can be specified or be estimated, in order to study their influence on the overall characteristics of the phase diagram.
Update & extension of the COSMO file database
In addition to the overall higher quality TZVP level structures, additional compounds have been computed and added to the database in order to improve the quality of the sigma-profile estimation even further. The COSMOquick fragment database (CFDB) contains now 209000 COSMO files optimized at the BP/TZVP level of theory.
Updated QSPR models (TZVP level) and additional semi-empirical descriptors
All QSPR models have been re-fitted to reflect the new TZVP-level sigma-surfaces used now. Hansen parameter fitting and solute back-fitting are also supporting the new level. A new set of quantum-chemical descriptors is available derived from semi-empirical MOPAC AM1/COSMO calculations.
Various smaller usability improvements & bugfixes
Usability improvements have been made for the handling of multi solute solubility prediction runs. Cocrystal screening allows now to optimize the stoichiometry, i.e. to find the stoichiometry with the lowest excess enthalpy. The compound handling also offers some usability improvements, such as merging of .mcos files and different detail level views. 2D depiction of molecules has been improved. Additional program settings can be adjusted in the "Preferences" dialogue under "Extras".