QSPR Study on the Estimation Solubility of Barbiturates by Using Topological Indices
کد مقاله : 1090-PHYSCHEM20
الهام اسماعیلی1، فاطمه شفیعی *2
2عضو هیات علمی دانشگاه آزاد اراک
چکیده مقاله:
Abstract: Graph theory is a delightful playground for the exploration of proof techniques in discrete mathematics and its results have application in many areas of sciences.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 Solubility (Log S) of 17 barbiturate Compounds is represented. The Solubility (Log S) of 17 barbiturate Compounds were calculated with chemicalize program. 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 Hyper-wiener(WW), could used for estimating, modeling and predicting the Solubility (Log S) for of respect compounds.
کلیدواژه ها:
Keywords: Topological indices; Barbiturates; MLR; QSPR; Validation
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