QSPR Study on the Estimation Solubility of Barbiturates by Using Topological Indices
محل انتشار: بیستمین کنفرانس شیمی فیزیک ایران (IPCC۲۰)
سال انتشار: 1396
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 329
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شناسه ملی سند علمی:
ISPTC20_096
تاریخ نمایه سازی: 2 تیر 1397
چکیده مقاله:
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 use for estimating, modeling and predicting the Solubility (Log S) for of respect compounds.
کلیدواژه ها:
نویسندگان
E Esmaeili
Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran P.O. Box ۳۸۱۳۵-۵۶۷, Arak ۳۸۳۶۱-۱-۹۱۳۱, Iran
F Shafiei
Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran P.O. Box ۳۸۱۳۵-۵۶۷, Arak ۳۸۳۶۱-۱-۹۱۳۱, Iran