QSPR modeling of octanol water partition coefficient of platinum complexes by InChI-based optimal descriptors

摘要

Comparison of the quantitative structure—property relationships (QSPR) based on optimal descriptors calculated with the International Chemical Identifier (InChI) and QSPR based on optimal descriptors calculated with simplified molecular input line entry system has shown that the InChI-based optimal descriptors give more accurate prediction for the logarithm of octanol/water partition coefficient of platinum complexes.