STRUCTURE-PK(A) CORRELATION VIA THE INTEGRATED MOLECULAR TRANSFORM

The integrated molecular transform (FTm) is a unitary structure index that has been successfully used for the correlation of 2- and 3-dimens ional structure representations with their physicochemical and pharmac ological properties. In the present instance the reported pK(a) values in a series of 30 compounds consisting of five subseries were correla ted with their FTm indices. The omission of four outliers gave a moder ate correlation across the entire series; within the individual subser ies 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 me ans of estimating pK(a) in several structure classes. (C) 1995 John Wi ley & Sons, Inc.