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

Additive InChI-based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents
Authored by:
Andrew A. Toropov
Alla P. Toropova
Emilio Benfenati
Danuta Leszczynska
Jerzy Leszczynski

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
Uploaded By Andrew Cornell
DOI https://doi.org/10.1007/s10910-008-9514-0
License Copyright © 2008, Springer Science Business Media, LLC
Content Status publish
Number of Comments No Comments
Date Published January 6, 2006
Content Tags Algorithm, Audience, Cheminformatics, Content type, Curricular Material, Data Extraction, English, File Type, Graduate, HTML, InChI Algorithm and Description, InChI Application, Language, Organic Chemistry, PDF, Publication, Researcher, biochemistry