Molecular modeling affinity calculation

A common feature of the various methods that we have developed for the calculation of electronic effects in organic molecules is that they start from fundamental atomic data such as atomic ionization potentials and electron affinities, or atomic polarizability parameters. These atomic data are combined according to specific physical models, to calculate molecular descriptors which take account of the network of bonds. In other words, the constitution of a molecule (the topology) determines the way the procedures (algorithms) walk through the molecule. Again, as previously mentioned, the calculations are performed on the entire molecule. 

The measurement of lipophilicity value for all three families of 5-thio-carbopeptides is essential for their potential affinity effect to cell membrane and the level of penetration/diffusion through membrane. The detailed values of measured lipophilicity calculated as log P via molecular modeling will be published separately as collaborative work effort. These particular data are essential for preliminary biological screening for all thioglycomimetics for selective in vitro cell viability assays as reported by us earlier (27)... 

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