A unifying principle of rational drug design is the use of either shape similarity or
complementarity to identify compounds expected to be active against a given target. Shape …

The belief that there is a direct relationship between chemical structure and biological
activity of therapeutic agents is fundamental to the field of medicinal chemistry. Indeed, the …

While the chemist of today faces many exciting and stimulating challenges, perhaps the
most demanding, promising, and rewarding one is the rational design of novel therapeutic …

The molecular connectivity index is shown to be linearly related to the octanol—water
partition coefficients of a variety of monofunctional chemical classes including esters …

Chemical structures of organic compounds are characterized numerically by a variety of
structural descriptors, one of the earliest and most widely used being the Wiener index W …

An analytictechnique for the comparison of molecular shape is presented. The new
procedure fits Gaussian functions to the ST03G atomic orbital derived electron density …

The rational approach to pharmaceutical drug design begins with an investigation of the
relationship between chemical structure and biological activity. Information gained from this …

Because genetic alterations including mutations, overexpression, translocations, and
dysregulation of protein kinases are involved in the pathogenesis of many illnesses, this …

used in the various definitions, in addition to the fact that the structure optimization was done
using the default parameters of the Gaussian program. Regarding the definitions used, the …

Recently, I proposed a novel structural index—called mo-lecular ID number—as a
potentially useful label for molecular skeletons. 1 The index was a result of developing …