Conformator: A Novel Method for the Generation of Conformer Ensembles
13. Februar 2019
Conformator - A New Tool for a Key Problem in Drug Discovery
Early drug discovery usually relies on 3D modeling techniques like molecular docking or structural superposition of candidate compounds. A key problem is the generation of a small conformer ensemble with a high likelihood to contain the bioactive conformation. The Rarey and Kirchmair groups jointly developed a new software tool tackling this problem.
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 conformational ensembles.
The technology underlying Conformator was published recently here. The software is available as part of the NAOMI ChemBio Suite free for noncommercial use and academic research.