The shape or steric configuration of a molecule is known to have an influence on physical
properties and biological activity. The quantitation of this structural aspect, however, is quite …

Three-dimensional molecular shape is often an important determinant of the
physicochemical properties or biological activities of chemical compounds. A set of six …

Many structural indices may be found in the chemical literature. 1-4 Most of them have been
used in QSAR studies, and in such cases, they must meet two different requirements. They …

Structure-Activity Relationships Page 1 4 Use of Graph-Theoretic and Geometrical
Molecular Descriptors in Structure-Activity Relationships SUBHASH C. BASAK, GREGORY …

In order to better understand the common features present in drug molecules, we use shape
description methods to analyze a database of commercially available drugs and prepare a …

In his philosophic musings “Meditations” the Emperor Marcus Aurelius asks “This thing, what
is it in itself, in its own constitution? What is its substance and material? And what its causal …

We continue our study of the common features present in drug molecules by looking in detail
at drug side chains. Using shape description methods, we divide a database of …

The geometric, or three-dimensional (3D), shape of a molecule is known to be of crucial
importance in determining its biological properties. This has led to the development of a …

The molecular connectivity 4XPC index was examined for its ability to describe uniquely
molecules containing substituted benzene rings. The subgraphs comprising this index were …

The molecular shape index, previously described, has been extended to take into account
the size differences among heteroatoms and carbon atoms in different valence states. In the …