Conformator

Overview

Conformator is a novel conformer ensemble generator that stands out by its handling of macrocycles, high accuracy, as well as robustness with respect to 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 the assembly of conformer ensembles, Conformator generates high-quality conformation ensembles.

Known limitations: Conformator is developed for organic compounds only. Any anorganic molecules as well as metallo-organic compounds are not supported. Conformator was tested and evaluated on molecules with up to 16 rotatable bonds. Note that a reasonable coverage of conformational space cannot be expected for larger, more flexible molecules.

Software Availability

Conformator is free for noncommercial and academic research for Linux, Windows and Mac OS X. Non-academic users can get an evaluation licence free of charge. No setup steps are needed to run Conformator. Note that Conformator is also included in our universal file format converter UNICON. All feedback (unicon(at)zbh.uni-hamburg.de) is highly appreciated.

Conformator is part of the NAOMI ChemBio Suite. To download Conformator or UNICON, register at https://software.zbh.uni-hamburg.de. 

People and References

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