We present a method for the rapid quantitative shape match between two molecules or a
molecule and a template, using atom triplets as descriptors. This technique can be used …

The concept of structure-activity relationships (SAR) is a major paradigm in current
pharmacology, encompassing every type of biological activity (biological response) …

This chapter deals with the description of the main topological indices and of related
indicatros for molecular constitution used in structure-activity relationships (QSAR). The …

This book is an account of its authors' research on the use of distances and other simple
geometric invariants as a means of describing the conformation spaces of the complex …

An algorithm for a detailed 3‐D characterization of the shapes of molecular charge
distributions is implemented, tested and applied for a family of AB2 molecules. The …

The great advances in biochemistry and molecular biology, the development of physical
organic chemistry, and the availability of large computers are creating opportunities for …

An investigation was made into the use of linearand quadratic discriminant analysis, along
with K nearest-neighbor analysis, in the classification of a set of 51 compounds which were …

A general formalism, based upon molecular mechanics pairwise potential functions, has
been developedto compute the molecular potential energy fields inherent to a given …

A Gaussian description of molecular shape is used to compare the shapes of two molecules
by analytically optimizing their volume intersection. The method is applied to predict the …