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Updated: May 26, 2026

Modeling an Enzyme Active Site using Molecular Visualization Freeware
Published on: December 25, 2021
The use of molecular graphics in structure-based drug design
Paul Emsley1, Judit E Debreczeni
1Department of Biochemistry, University of Oxford, Oxford, UK. paul.emsley@bioch.ox.ac.uk
Abstract:
The use of 3D structures derived from X-ray crystal data in drug development has increased in recent years. Molecular graphics applications are important tools at the end of the data processing pipeline and provide means to build, refine and validate protein models and ligand structures. We describe the requirements on useful data, what such data provide and typical problems in dealing with protein-ligand complexes and how one might address them with an emphasis on the use of Coot.
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