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 …

Here, we present the algorithm and validation for OMEGA, a systematic, knowledge-based
conformer generator. The algorithm consists of three phases: assembly of an initial 3D …

Conformer generation has important implications in cheminformatics, particularly in
computational drug discovery where the quality of conformer generation software may affect …

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 …

The necessity to generate conformations that sample the entire conformational space
accessible to a given molecule is ubiquitous in the field of computer-aided drug design …

Computer-aided drug design methods such as docking, pharmacophore searching, 3D
database searching, and the creation of 3D-QSAR models need conformational ensembles …

In continuation of our studies to evaluate the ability of various conformer generators to
produce bioactive conformations, we present the extension of our work on the analysis of …

We describe the methodology, parametrization, and application of a conformational search
method, called ConfGen, designed to efficiently generate bioactive conformers. We define …

Fast generation of plausible molecular conformations is central to molecular modeling. This
paper presents an approach to conformer generation that makes extensive use of the …

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 …