It has previously been demonstrated1 that the low-energy conformational spaces of small-to
medium-sized drug molecules can be adequately represented by a small collection of …

Given a topology of a molecule, there are many ways to estimate the size and scope of the
conformational space. 1-4 This paper studies how well a collection of conformations covers …

In recentyears we have seen a rapid growth in the use of three-dimensional databases and
searchsystems for the identification of compounds that match a modeled pharma-cophore, in …

The conformational space of a flexible three-dimensional (3-D) molecule can be
represented for searching purposes by a smoothed bounded-distance matrix. Such matrices …

Computational tools have greatly expedited the pharmaceutical drug design process in
recent years. One common task in this process is the search of a large library for small …

Steric shape plays a crucial role in receptor-ligand binding. This paper describes a three-
phase database searching strategy for rapidly finding compounds similar in shape to a given …

The coupling of conformation to activity and reactivity is a widely accepted concept, and as
such has driven the development of tools which execute conformational searches in rapid …

This chapter contains sections titled: Introduction Systematic Search Methods Model
Building Approaches and Symbolic Representations of Conformation Random Search …

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 …

A new method for representing a molecular surface is described, the “shrink-wrap surface”,
which allows a simple and rapid computation of steric overlap. We describe how this surface …