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PubChem3D: Shape compatibility filtering using molecular shape quadrupoles

BACKGROUND: PubChem provides a 3-D neighboring relationship, which involves finding the maximal shape overlap between two static compound 3-D conformations, a computationally intensive step. It is highly desirable to avoid this overlap computation, especially if it can be determined with certainty t...

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Autors principals: Kim, Sunghwan, Bolton, Evan E, Bryant, Stephen H
Format: Artigo
Idioma:Inglês
Publicat: BioMed Central 2011
Matèries:
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC3158422/
https://ncbi.nlm.nih.gov/pubmed/21774809
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/1758-2946-3-25
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