QSPR modeling of the half-wave potentials of benzoxazines by optimal descriptors calculated with the SMILES.
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.
Toropov
Andrey
A
Uzbek Academy of Sciences, Institute of Geology & Geophysics, Khodzhibaev Street 49, 700041 Tashkent, Uzbekistan. aatoropov@yahoo.com
Nesmerak
Karel
K
Raska
Ivan
I
Waisser
Karel
K
Palat
Karel
K
D048588:Benzoxazines / Q000737:chemistry*; D008956:Models, Chemical; D015233:Models, Statistical; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D012984:Software
D048588:Benzoxazines