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

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 …

Several methods are available in the literature for the conformational analysis of small
molecules. Each of these methods has some advantages and some disadvantages. Also …

An internal coordinate, random-search method for finding the low-energy conformations of
organic molecules is described. The search is biased toward the low-energy regions of …

Small organic molecules are often flexible, ie, they can adopt a variety of low-energy
conformations in solution that exist in equilibrium with each other. Two main search …

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 …

The location of energy minima on the conformational energy surface of molecules by
computational methods (conformational searching) continues to play a key role in computer …

A computational method is described that permits reliable searching for different molecular
conformations. A Monte Carlo type routine is employed to randomly search the potential …

A new method for searching internal coordinate conformational space systematically via a
continuous‐process procedure is described. Unlike previous systematic search methods …

A general algorithm is described which exhaustively searches conformational space using
an internal coordinate tree search. Using only geometrical operations and a set of criteria for …