COSMOquick User Manual
Contents
1. COSMOlogic Predicting Solutions COSMOguick 1 3 Release Notes 10 2014 COSMOgquick is a powerful toolbox without need for costly quantum chemistry calculation It provides accurate solubility calculations QSPR predictions and descriptors cocrystal screening input files for COSMOtherm and much more New features of version 1 3 Solute backfitting sigma profile creation for an unknown or undetermined compound by using only its reference solubilities in different solvents QSPR builder Use COSMOguick variables to generate and deploy meaningful quantitative structure property relationship QSPR models includes automatic variable selection and cross validation Determination of Hansen solubility parameters via solubility calculations Extended cosmo file database for better sigma profile generation Other improvements new look amp feel improved handling of stereoisomers enhanced 3D structure generation additional plotting functionality new descriptors amp QSPR models Additionally the following tasks can be carried out with COSMOgquick Accurate solubility prediction using multiple reference solvents QSPR predictions using multi linear regression or random forest based models Cocrystal screening 1 e fast calculations of excess enthalpies Sorption of small molecules in polymers or solvents ADME property calculations 1 e different partition coefficients and water solubility Approximate o profiles for u2. se with COSMOtherm Furthermore a few other useful features are available and suitable for an easy processing of large amount of data resolution of SMILES from names or CAS numbers 2D structure editor SMARTS handling Fragmentation Approach COSMOgquick uses a unique approach for the generation of o profiles Hornig M amp Klamt A J Chem Inf Model 2005 45 1169 The basic idea is the composition of the o profile of a new molecule from existing molecules that have already been pre calculated Thus no quantum chemistry calculation is needed Limitations Currently the following limitations are inherent to the fragmentation approach used to generate the o profile e o profile are only approximate except for an exact match in the database e classic quantum chemistry may still be needed for some ions and for very rare functional groups e no conformer treatment possible e BP SVP parameterization only System requirements COSMOguick is available for operating systems Windows Linux and MacOS Recommended Hardware for the CFDB COSMOfrag Database 2 5 GB disk space Additional hard disc space for temporary data 1s needed You may also visit our homepage http www cosmologic de products cosmoquick html
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