A rather simple method to calculate log P values in QSAR/QSPR studies

Abstract:

We present a rather simple method to deal with structure-property relationships, showing that good enough results are obtained when resorting to a rudimentary form of information theory. Molecular descriptors are the number and sort of atoms and the chemical bonds. We study the Log P values for a wide variety of organic molecules and compare results with others arising from an alternative theoretical method. Some possible further possible extensions are pointed out.

Año de publicación:

2000

Keywords:

Fuente:

scopus