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A big data approach to the ultra-fast prediction of DFT-calculated bond energies
BACKGROUND: The rapid access to intrinsic physicochemical properties of molecules is highly desired for large scale chemical data mining explorations such as mass spectrum prediction in metabolomics, toxicity risk assessment and drug discovery. Large volumes of data are being produced by quantum che...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
BioMed Central
2013
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3720218/ https://www.ncbi.nlm.nih.gov/pubmed/23849655 http://dx.doi.org/10.1186/1758-2946-5-34 |