Additive InChI-based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents

Abstract

Optimal descriptors calculated with International Chemical Identifier (InChI) have been used to construct one-variable model of the solubility of fullerene C60 in organic solvents . Attempts to calculate the model for three splits into training and test sets gave stable results.

Information
Content Type Non OER
Author(s) Andrew A. Toropov, Alla P. Toropova, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski
DOI https://doi.org/10.1007/s10910-008-9514-0
License Copyright © 2008, Springer Science Business Media, LLC
Content Status publish
Date Published January 6, 2006
Content Tags Cheminformatics, Classroom Material, Content type, InChI Applications, Organic, Publication