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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...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
BioMed Central
2013
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3720218/ https://ncbi.nlm.nih.gov/pubmed/23849655 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/1758-2946-5-34 |
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