Mircea V. Diudea

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Physico-chemical properties, such as the boiling point, molar refraction, critical pressure, viscosity, chromatographic retention, etc. are rather simple experimental available properties of chemical compounds. They are tabulated and may be used e.g., in projecting industrial instalations. Sometimes, it happends that a given compound is toxic, or dangereus(More)
The paper presents a unitary approach of the use of a Molecular Descriptors Family in structure-property/activity relationships, particularly in modelling the chromatographic retention times of polychlorinated biphenyls. Starting from molecular structure, viewed as a graph, and considering the bonds and bond types, atom types and often the 3D geometry of(More)
Motivation. In the past, molecular similarity spaces have been developed from arbitrary sets of molecular properties or theoretical descriptors and the results of property estimation based on these methods have always been inferior to SAR and QSAR models. Tailored QMSA methods attempt to create similarity spaces specific for a property of interest, rather(More)
A genetic algorithm (GA) had been developed and implemented in order to identify the optimal solution in term of determination coefficient and estimation power of a multiple linear regression approach of structure-activity relationships. The Molecular Descriptors Family for structure characterization of a sample of 206 polychlorinated biphenyls with(More)