3D-modelling and prediction by WHIM descriptors .5. Theory development and chemical meaning of WHIM descriptors

WHIM descriptors are 3-dimensional molecular indices that represent different sources of chemical information. WHIM descriptors contain information about the whole 3D-molecular structure in terms of size, shape, symmetry and atom distribution. These indices are calculated from (x,y,z)-coordinates of a molecule within different weighting schemes in a straightforward manner and represent a very general approach to describe molecules in a unitary conceptual framework. A set of 40 simple heterogeneous compounds is used to show the main characteristics, some properties and the modelling power of WHIM descriptors by using simple scatter plots of the descriptors, Principal Component Analysis and predictions of simple physicochemical properties.