Computable molecular descriptors indicator variables

Another QSERR was carried out by Kaliszan, Noctor and Wainer [86] who suggest many of the abstract and arbitrary indicator variables used by Norinder and Hermansson obscures the physical interpretation of the correlations. These authors measured retentions of 21 chiral and achiral 1,4-benzodiazepine derivatives, like 37 and 38 on an immobilized human serum albumin CSP. The variables used to determine the QSERR consisted of molecular descriptors derived from computational chemistry. 

The compound s stmcture is entered using, typically, computer graphics. Each stmcture is optimized by molecular mechanics, which is followed by molecular orbital calculations. Topological indices, electronic parameters, physicochemical properties, indicator variables, and so forth are used as molecular stmcture descriptors. 

M. Randid and M. Pompe, The variable molecular descriptors based on distance-related indices, J. Chem. Inf. Comput Set 41 (2001) 575-581. 

---