Modeling of Organic Heterocyclic Molecules using QSAR/QSPR Analysis - Chtita, Samir;Bouachrine, Mohammed;Lakhlifi, Tahar
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With the rapid development of computer science and theoretical quantum chemical studies, it can speedily and precisely obtain the quantum and non-quantum chemical parameters of compounds by computation. These structural parameters along with the introduction of the quantitative structure activity/propriety relationship QSAR/QSPR models, used to investigate the relations between molecular descriptors of a set of compounds and their biological activity or chemical property, can increase the interpretability and predict the activity/propriety of new organic compounds.

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Produktbeschreibung
With the rapid development of computer science and theoretical quantum chemical studies, it can speedily and precisely obtain the quantum and non-quantum chemical parameters of compounds by computation. These structural parameters along with the introduction of the quantitative structure activity/propriety relationship QSAR/QSPR models, used to investigate the relations between molecular descriptors of a set of compounds and their biological activity or chemical property, can increase the interpretability and predict the activity/propriety of new organic compounds.
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Autorenporträt
Prof. S. Chtita, Molecular Chemistry and Natural Substances Laboratory, Fac. of Science, Univ. Moulay Ismail, MoroccoProf. M. Bouachrine, Research team: Materials, Environment and Modeling (MEM), University Moulay Ismail, MoroccoProf. T. Lakhlifi, Molecular Chemistry and Natural Substances Laboratory, Fac. of Science, Univ. Moulay Ismail, Morocco