Using EUDOC to Reproduce Small-Molecule Complex Crystal Structures
Author Information
Author(s): Wang Qi, Pang Yuan-Ping
Primary Institution: Mayo Clinic, Rochester, Minnesota, United States of America
Hypothesis
Can the EUDOC program accurately reproduce the crystal structures of small-molecule guest-host complexes?
Conclusion
The EUDOC program successfully reproduced all 161 tested small-molecule guest-host complexes, demonstrating its utility in supramolecular chemistry.
Supporting Evidence
- EUDOC reproduced all 161 crystal structures with mwRMSDs of <1.0 Å.
- The average interaction energy of the small-molecule complexes was −50.1 kcal/mol.
- 31 of the 161 complexes could not be reproduced without considering neighboring hosts.
- After including crystal packing, EUDOC accurately reproduced all complexes.
Takeaway
The EUDOC program can help scientists understand how small molecules fit together, which is important for making new materials and drugs.
Methodology
The study involved docking small-molecule guest-host complexes using the EUDOC program and evaluating the accuracy of the reproductions based on mass-weighted root mean square deviations (mwRMSDs).
Limitations
The study did not account for the influence of structural waters in some cases, which may affect the accuracy of the docking results.
Digital Object Identifier (DOI)
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