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A new insight on the quantum quantitative structure‐properties relationships
Author(s) -
CarbóDorca Ramon,
Van Damme Sofie
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21703
Subject(s) - quantitative structure–activity relationship , basis (linear algebra) , simple (philosophy) , set (abstract data type) , quantum , operator (biology) , computer science , resolution (logic) , statistical physics , algorithm , mathematics , computational chemistry , chemistry , quantum mechanics , physics , artificial intelligence , machine learning , geometry , philosophy , biochemistry , epistemology , repressor , transcription factor , gene , programming language
The theoretical basis of quantum Quantitative Structure‐Properties Relationship (QSPR) is analyzed. After setting up a QQSPR operator structure, the first order fundamental QQSPR equation, which turns to be a linear system, is deduced. Some QQSPR algorithms are described afterwards: they are based on the approximate resolution fundamental QQSPR equation. To show the practical computational use of the theory, the definition of a simple QQSPR predictive model is also developed. Finally an application example is given, based on the Cramer steroid set. The new procedures can be easily extended to classical QSPR problems. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008