About the prediction of molecular properties using the fundamental Quantum QSPR (QQSPR) equation.
The present theoretical study analyses the Quantum QSPR fundamental linear equation predictive power. Two main alternative algorithms, among several possible choices, are fully described in an add one and add many basis, while the other possibilities are only sketched out. It is shown that one can also apply the described Quantum QSPR prediction algorithms to parent problems in the framework of empirical QSPR, based on the molecular space framework.
Carbó-Dorca
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Department of Inorganic and Physical Chemistry, Ghent University, Girona 17071, Catalonia, Spain. quantumqsar@hotmail.com
D000465:Algorithms; D008956:Models, Chemical; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship