CORRELATION OF DERMAL TRANSPORT WITH STRUCTURE VIA THE INTEGRATED MOLECULAR TRANSFORM

The integrated molecular transform, ET(m), is a unitary structure inde x that has been successfully used for the correlation of two- and thre e-dimensional structure representations with their physicochemical and pharmacological properties; it has also been shown to be a unique con formational descriptor. In the present instance correlation trials wer e undertaken by regressing reported molecular skin permeability values on their respective calculated three-dimensional FTm indices. The ind ex functioned not only as a structure descriptor but as a natural deli neator in the series, separating several outliers in the data set and showing that excellent correlations may be obtained within the classic al divisions of chemical structure. These results not only provide a m eans of estimating skin permeability directly from structure but also may have theoretical implications for studies of the nature and mechan ism of dermal transport. (C) 1996 John Wiley & Sons, Inc.