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
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 |
