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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Detalles Bibliográficos
Autores principales: Qu, Xiaohui, Latino, Diogo ARS, Aires-de-Sousa, Joao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2013
Materias:
Research Article
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

Internet

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

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