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 …

A recent study of crystal structures of protein–ligand complexes has shown that bioactive
conformations tend to be more extended than random ones (Diller and Merz, J. Comput. Aid …

An alternative to experimental high through-put screening is the virtual screening of
compound libraries on the computer. In absence of a detailed structure of the receptor …

Motivation: Conformational searches in molecular docking are a time-consuming process
with wide range of applications. Favorable conformations of the ligands that successfully …

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 …

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 …

Several computational search techniques are described to map the conformation space of
flexible organic molecules. A vast multiplicity of geometries is produced that has to be …

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 …

Background The increasing number of known protein structures provides valuable
information about pharmaceutical targets. Drug binding sites are identifiable and suitable …

Rapid computational mining of large 3D molecular databases is central to generating new
drug leads. Accurate virtual screening of large 3D molecular databases requires …