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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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BioMed Central
2011
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3158422/ https://www.ncbi.nlm.nih.gov/pubmed/21774809 http://dx.doi.org/10.1186/1758-2946-3-25 |