QSPR Study on the Estimation Melting Point of Barbiturates by Using Topological Indices and MLR Method
کد مقاله : 1086-PHYSCHEM20
الهام اسماعیلی1، فاطمه شفیعی *2
2عضو هیات علمی دانشگاه آزاد اراک
چکیده مقاله:
Abstract: In this study the relationship between the Randic' (1X), Balaban (J), Szeged (Sz), Harary (H), Wiener (W),HyperWiener (WW) and Wiener Polarity (WP)to the Melting Point(M.P) of 17 barbiturate Compounds is represented. The Melting Point(M.P) of 17 barbiturate Compounds were calculated with Chem Draw software. The multiple linear regressions (MLR) and Back ward methods were employed to give the QSPR models. After MLR analysis, we studied the validation of linearity between the molecular descriptors in the best models for used properties. The predictive powers of the models were discussed by using the method of cross-validation. The results have shown that descriptor (WP), could be efficiently used for estimating, modeling and predicting the Melting Point(M.P) for of respect compounds.
کلیدواژه ها:
Keywords: Topological indices; Barbiturates; MLR method; QSPR
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