QSPR modeling of the half-wave potentials of benzoxazines by optimal descriptors calculated with the SMILES

Andrey Toropov; Karel Nesmerak; Ivan Raska Jr; Karel Waisser; Karel Palat

doi:10.1016/j.compbiolchem.2006.09.003

QSPR modeling of the half-wave potentials of benzoxazines by optimal descriptors calculated with the SMILES

Comput Biol Chem. 2006 Dec;30(6):434-7. doi: 10.1016/j.compbiolchem.2006.09.003. Epub 2006 Nov 7.

Authors

Andrey Toropov¹, Karel Nesmerak, Ivan Raska Jr, Karel Waisser, Karel Palat

Affiliation

¹ Uzbek Academy of Sciences, Institute of Geology & Geophysics, Khodzhibaev Street 49, 700041 Tashkent, Uzbekistan. aatoropov@yahoo.com

PMID: 17092778
DOI: 10.1016/j.compbiolchem.2006.09.003

Abstract

Optimal descriptors calculated with Simplified Molecular Input Line Entry System (SMILES) notation have been used in quantitative structure-property relationships (QSPR) modeling electrochemical half-wave potential of benzoxazine derivatives by one-variable correlations.

MeSH terms

Benzoxazines / chemistry*
Models, Chemical*
Models, Statistical*
Molecular Structure
Quantitative Structure-Activity Relationship*
Software

Substances

Benzoxazines