Flexible alignment in 3D and its applications
2011
Flexible 3D Alignment Method
publication
Author Information
Author(s): A. Kalaszi, G. Imre, M. Vargyas
Primary Institution: ChemAxon, Budapest, Hungary
Hypothesis
A fully flexible 3D alignment method can achieve higher accuracy without the need for conformational sampling.
Conclusion
The proposed method offers higher accuracy and smaller database size compared to traditional methods.
Supporting Evidence
- Higher accuracy is achieved since it is not prone to missing optimal conformation.
- Smaller database size is needed as pre-calculated conformers are not stored.
Takeaway
This study shows a new way to align 3D shapes of molecules that is faster and more accurate than older methods.
Methodology
The method uses a scoring system based on the volume intersection of aligned molecules and employs pre-filtering with 3D molecular descriptors.
Digital Object Identifier (DOI)
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