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 …

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 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 …

By analyzing the scaffold content of the CAS Registry, we attempt to characterize in a
comprehensive way the structural diversity of organic chemistry. The scaffold of a molecule …

A frequently encountered problem in the design of enzyme inhibitors and other biologically
active molecules is the identification of molecular frameworks to serve as templates or …

There are now many successful examples of the design of new ligands based on knowledge
of target protein structures. In most cases those ligands are unsuitable as drugs because of …

The three-dimensional structures of more than 4,000 macromolecules have already been
solved, and the number will continue to increase steadily. Many of these macromolecules …

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 …

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 conceptual basis for structure-based drug design was formulated 100 years ago by Emil
Fischer. 1 His" lock and key" hypothesis is a constantly recurring leitmotif in modern drug …