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Abstract
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.
†Presented at the 12th International Workshop on Quantitative Structure-Activity Relationships in Environmental Toxicology (QSAR2006), 8–12 May 2006, Lyon, France..
Acknowledgements
The author expresses his acknowledgement to the Ministerio de Ciencia y Tecnología for the grant: BQU2003-07420-C05-01; which has partially sponsored this work. Also, the author has benefited from a Salvador de Madariaga fellowship, reference: PR2004-0547, which has allowed his study at the Ghent University, during the period of October 2004 to October 2006. The author finally acknowledges the useful discussions performed with Prof. Patrick Bultinck from Ghent University, because without his deep remarks on the fundamental QQSPR equation, this work could not even have started. Thanks are also due to Ms. Sofie Van Damme, who put forward useful comments in order to improve the contents of the initial manuscript.
This contribution is dedicated to Dr. Xavier Gironès, in memoriam.
Notes
†Presented at the 12th International Workshop on Quantitative Structure-Activity Relationships in Environmental Toxicology (QSAR2006), 8–12 May 2006, Lyon, France..