CSD Conformer Generator
Fast Generation of Plausible Molecule Conformations, and Diverse Conformer Ensembles, Based on Experimental Data
Given a molecule in 3D, the bond lengths, angles, and dihedrals are optimized based on experimental knowledge from Mogul, and the rotamers and ring distributions are assigned. It is fast and useful, not only to generate plausible conformations of specific compounds, but also as optimization step to prepare compounds for virtual screening.
Overview of the CSD Conformer Generator tool.
Benefits
Flexible Availability
Available through the command line, the CSD Python API, the Mercury interface and the Hermes interface.
Time Saver
Automated, and high-quality, generation of 3D conformers for drug discovery studies
Better Results
Start computational approaches with more sensible, experimentally-driven conformers.