Universal transformation and non-linear connection between experimental and calculated property vectors in QSPR
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In this paper a well-known data set transformation, the feature scaling, is promoted for QSPR manipulations of input and output property vectors. Such easily reversible transformation converts the QSPR problems into kind of universal procedure, where the experimental and calculated property vectors are defined with dimensionless elements and brought into a subset of the unit interval. When the QSPR vectors are expressed in this way, it is easy to find out a functional relationship connecting them in a two-dimensional plane. An illustrative example about the Cramer steroid set is given. From the obtained results, one can conjecture that the Quantum and Classical QSPR relationships, between computed and experimental vectors, are far from being linear.
KeywordsQSAR QSPR QSTR Molecular space QSPR Quantum QSPR Feature scaling Universal transformation of QSPR vectors Cramer steroid set Experimental-calculated QSPR vectors non-linear relationship
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The author declares no conflict of interests.
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