NEM Procedure for Generating Small-Molecule Bound Conformations
Author Information
Author(s): Wang Qi, Pang Yuan-Ping
Primary Institution: Mayo Clinic, Rochester, Minnesota, United States of America
Hypothesis
The NEM procedure can generate small-molecule bound conformations from their 2D structures.
Conclusion
The NEM procedure effectively generates small-molecule bound conformations, supporting virtual screening methods that utilize local minimum conformations.
Supporting Evidence
- All 22 guest-host complex crystal structures were reproduced with guest mass-weighted root mean square deviations of less than 1.0 Å.
- 100% of the guest bound conformations had conformational strain energies of less than or equal to 3.8 kcal/mol.
- 22 of the 22 small-molecule complex crystal structures were produced with guest mwRMSDs of less than 1.0 Å.
Takeaway
Scientists created a new method to help small molecules fit better with their partners, which can help in finding new drugs.
Methodology
The study used a normal-mode-analysis–monitored energy minimization procedure to generate local minimum conformations of small molecules.
Limitations
The study focused on small molecules with fewer than five rotatable bonds, which may limit the generalizability of the findings.
Digital Object Identifier (DOI)
Want to read the original?
Access the complete publication on the publisher's website