Conformator

Overview

Conformator is a novel conformer ensemble generator that stands out by handling macrocycles. Furthermore, it is highly accurate and robust regarding input formats and molecular geometries. With an extended set of rules for sampling torsion angles, a novel algorithm for macrocycle conformer generation, and a new clustering algorithm for assembling conformer ensembles, Conformator generates high-quality conformation ensembles.

Limitations

Conformator is developed for organic compounds. Inorganic and metallo-organic compounds are not supported. Conformator was tested and evaluated on molecules with up to 16 rotatable bonds. A reasonable coverage of conformational space cannot be expected for larger, more flexible molecules

Software Availability

Conformator is freely available for non-commercial and academic users for Linux, MacOS, and Windows as part of our NAOMI ChemBio Suite. To download Conformator, register at https://software.zbh.uni-hamburg.de. Non-academic users can get an evaluation license free of charge. Only minimal setup steps are required to run Conformator. Note that Conformator is also included in our universal file format converter UNICON. All feedback (software.zbh(at)uni-hamburg.de) is highly appreciated.

References

Friedrich, N. O.; Flachsenberg, F.; Meyder, A.; Sommer, K.; Kirchmair, J.; Rarey, M. Conformator: A Novel Method for the Generation of Conformer Ensembles. J Chem Inf Model 2019, 59 (2), 731-742. DOI: https://doi.org/10.1021/acs.jcim.8b00704