New shape descriptors for quantitative treatment of steric effects. III. A new globularity measure for QSPR/QSAR studies [articol]

Abstract

Size and shape of the organic molecules are useful descriptors in QSPR/QSAR studies. Usual characterization of molecular size is based on steric parameters like van der Waals, STERIMOL, Charton or Taft types. The main problem with the second molecular property is the quantification of shape. In this paper we propose a new shape descriptor based on van der Waals parameters like volume and surface. The computation algorithm and a set of molecular examples are depicted.