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 …

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 …

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 …

Shape is a fundamentally important molecular feature that often determines the fate of a
compound in terms of molecular interactions with preferred and non-preferred biological …

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 …

Crystal structure databases offer ample opportunities to derive small molecule conformation
preferences, but the derived knowledge is not systematically applied in drug discovery …

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 …

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 …

Specially designed computer software is revolutionizing procedures for structured or rational
drug design and discovery. The Guidebook on Molecular Modeling in Drug Design serves …

The generation of conformations for small molecules is a problem of continuing interest in
cheminformatics and computational drug discovery. This review will present an overview of …