BCL::Conf: small molecule conformational sampling using a knowledge based rotamer library
I just thought I'd flag a recent paper on sampling conformation space DOI.
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 of the conformational space a small molecule can sample is critical for both structure- and ligand-based drug discovery algorithms such as small molecule docking or three-dimensional quantitative structure–activity relationships.
The software is available from the MeilerLab home page