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 examined the quality of Catalyst's conformational model generation algorithm via a large
scale study based on the crystal structures of a sample of 510 pharmaceutically relevant …

Herein we present the algorithm and performance assessment of our newly developed
conformer generator iCon that was implemented in LigandScout 4.0. Two data sets of high …

A highly efficient conformer search algorithm based on a divide-and-conquer and recursive
conformer build-up approach is presented in this paper. This approach is combined with …

Abstract Several programs (Catalyst, Confort, Flo99, MacroModel, and Omega) that are
commonly used to generate conformational ensembles have been tested for their ability to …

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 …

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

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

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

The interaction of a small molecule with a protein target depends on its ability to adopt a
three-dimensional structure that is complementary. Therefore, complete and rapid prediction …