Prediction of Mass Spectral Response Factors from Predicted Chemometric Data for Druglike Molecules
Prediction of Mass Spectral Response Factors from Predicted Chemometric Data for Druglike Molecules
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Publisher
New York: Springer US
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Language
English
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Publisher
New York: Springer US
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Scope and Contents
Contents
A method is developed for the prediction of mass spectral ion counts of drug-like molecules using in silico calculated chemometric data. Various chemometric data, including polar and molecular surface areas, aqueous solvation free energies, and gas-phase and aqueous proton affinities were computed, and a statistically significant relationship betwe...
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Full title
Prediction of Mass Spectral Response Factors from Predicted Chemometric Data for Druglike Molecules
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TN_cdi_osti_scitechconnect_22777088
Permalink
https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_osti_scitechconnect_22777088
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ISSN
1044-0305
E-ISSN
1879-1123
DOI
10.1007/s13361-016-1536-4
