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

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

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 …

Importance of the field: In silico or virtual screening has become a common practice in
contemporary computer-aided drug discovery efforts and currently constitutes a reasonably …

Knowledge of the putative bound-state conformation of a molecule is an essential
prerequisite for the successful application of many computer-aided drug design methods …

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 …

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

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 …

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

The generation of sets of low‐energy conformations for a given molecule is a central task in
drug design. Herein we present a new conformation generator called CONFECT that builds …