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Structure–pK a correlation via the integrated molecular transform
Author(s) -
Molnar Stephen P.,
King James W.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560721
Subject(s) - outlier , series (stratigraphy) , correlation , logarithm , mathematics , chemistry , statistics , mathematical analysis , paleontology , geometry , biology
The integrated molecular transform ( FT m ) is a unitary structure index that has been successfully used for the correlation of 2‐ and 3‐dimensional structure representations with their physicochemical and pharmacological properties. In the present instance the reported pK a values in a series of 30 compounds consisting of five subseries were correlated with their FT m indices. The omission of four outliers gave a moderate correlation across the entire series; within the individual subseries the correlations were considerably improved even with inclusion of the outliers. In general, the logarithmic transform of the pK a did not improve the correlations. This method gives a relatively simple means of estimating pK a in several structure classes. © 1995 John Wiley & Sons, Inc.