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

We introduce the TrixX Conformer Generator (TCG), a novel tool for generating
conformational ensembles. The tool addresses especially the requirements of large-scale …

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 …

Conformer generation, the assignment of realistic 3D coordinates to a small molecule, is
fundamental to structure-based drug design. Conformational ensembles are required for …

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

D ligand conformations are required for most ligand-based drug design methods, such as
pharmacophore modeling, shape-based screening, and 3-D QSAR model building. Many …

Representing the 3D structures of ligands in virtual screenings via multi-conformer
ensembles can be computationally intensive, especially for compounds with a large number …

We previously described BCL:: Conf, a knowledge-based conformation sampling algorithm
utilizing a small molecule fragment rotamer library derived from the Cambridge Structural …

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 …

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 …