QSPR modeling of octanol water partition coefficient of platinum complexes by InChI-based optimal descriptors
A. A. Toropov, A. P. Toropova & E. Benfenati
Journal of Mathematical Chemistry volume 46, pages 1060–1073 (2009
Abstract
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.
| Information | |
|---|---|
| Content Type | Non OER |
| Author | A. A. Toropov, A. P. Toropova, E. Benfenati |
| DOI | https://doi.org/10.1007/s10910-008-9491-3 |
| License | Copyright © Springer Science+Business Media, LLC 2008 |
| Content Status | publish |
| Number of Comments | No Comments |
| Date Published | November 18, 2008 |
| Content Tags | Cheminformatics, Publication |
