We recently published a high quality validation set for testing conformer generators,
consisting of structures from both the PDB and the CSD (Hawkins, PCD et al. J. Chem. Inf …

Background PubChem is a free and open public resource for the biological activities of small
molecules. With many tens of millions of both chemical structures and biological test results …

Generating low-energy molecular conformers is a key task for many areas of computational
chemistry, molecular modeling and cheminformatics. Most current conformer generation …

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 …

As high throughput techniques in chemical synthesis and screening improve, more
demands are placed on computer assisted design and virtual screening. Many of these …

Discovering essential features shared by active compounds, an important step in drug-
design, is complicated by conformational flexibility. We present a new algorithm to efficiently …

Small-molecule conformer generation (SMCG) is an extremely important task in both ligand-
and structure-based computer-aided drug design, especially during the hit discovery phase …

The pharmacological properties of small organic molecules depend on their three-
dimensional (3D) structure. That includes physico-chemical properties (eg solubility …

Molecular modeling methodologies such as molecular docking, pharmacophore modeling,
and 3D-QSAR, rely on conformational searches of small molecules as a starting point. All of …

Mutual binding between a ligand of low molecular weight and its macromolecular receptor
demands structural complementarity of both species at the recognition site. To predict …