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ABSTRACT:
A new method on Structure-Activity Relationships methodology was been recently defined. It is uses so called Molecular Descriptors Family, a set of molecular descriptors obtained purely from molecular structure, by using tools of molecular topology and 3D geometry.
The experiments made on three sets of compounds on which retention time was measured in same experimental conditions on every set shown a good ability of the method to predict the retention time.
The method can serve as a tool for unknown samples on which a given compound is suspected to be present. The method can provide the expected retention time, and the confidence band where this compound is expected to be found, if it is present. Note that the method can produce reliable results only when experimental conditions of known compounds determinations are the same with the conditions for unknown compouns, such as are in same sample.
References
Jäntschi L., MDF - A New QSAR/QSPR Molecular Descriptors Family, Leonardo Journal of Sciences, AcademicDirect, 2004, Issue 4, p. 67-84.
Jäntschi L., Molecular Descriptors Family on Structure Activity Relationships 1. Review of the Methodology, Leonardo Electronic Journal of Practices and Technologies, 4(6), p. 76-98, 2005.
Jäntschi L., QSPR on Estimating of Polychlorinated Biphenyls Relative Response Factor using Molecular Descriptors Family, Leonardo Electronic Journal of Practices and Technologies, AcademicDirect, 2004, Issue 5, p. 67-84.
Jäntschi L., Mureºan S., Diudea M.V., Modeling molar refraction and chromatographic retention by Szeged Indices, Studia Universitatis Babeº-Bolyai, Chemia, 2000, XLV(1-2), p. 313-318.
Jäntschi L., Bolboacã S. D., Results from the Use of Molecular Descriptors Family on Structure Property/Activity Relationships, International Journal of Molecular Sciences, Molecular Diversity Preservation International, 2007(8), p. 189-203, 2007.
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