Correlation of dermal transport with structure via the integrated molecular transform

✍ Scribed by Stephen P. Molnar; James W. King

• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 341 KB
• Volume: 60
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1996)60:8<1845::aid-qua12>3.0.co;2-z

✦ Synopsis

The integrated molecular transform, FT,, is a unitary structure index that has been successfully used for the correlation of two-and three-dimensional structure representations with their physicochemical and pharmacological properties; it has also been shown to be a unique conformational descriptor. In the present instance correlation trials were undertaken by regressing reported molecular skin permeability values on their respective calculated three-dimensional FT, indices. The index functioned not only as a structure descriptor but as a natural delineator in the series, separating several outliers in the data set and showing that excellent correlations may be obtained within the classical divisions of chemical structure. These results not only provide a means of estimating skin permeability directly from structure but also may have theoretical implications for studies of the nature and mechanism of dermal transport. 0 1996 John Wiley & Sons, Inc. integrated molecular transform index, FT,, has functioned in a similar capacity for molecular pharmacological responses [l, 61. In the latter sense, the impetus for correlating or predicting the move-I *To whom correspondence should be addressed.