کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
2504325 1557458 2010 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Prediction of aqueous solubility from SCRATCH
موضوعات مرتبط
علوم پزشکی و سلامت داروسازی، سم شناسی و علوم دارویی علوم دارویی
پیش نمایش صفحه اول مقاله
Prediction of aqueous solubility from SCRATCH
چکیده انگلیسی

This study proposes the SCRATCH model for the aqueous solubility estimation of a compound directly from its structure. The algorithm utilizes predicted melting points and predicted aqueous activity coefficients. It uses two additive, constitutive molecular descriptors (enthalpy of melting and aqueous activity coefficient) and two non-additive molecular descriptors (symmetry and flexibility). The latter are used to determine the entropy of melting. The melting point prediction is trained on over 2200 compounds whereas the aqueous activity coefficient is trained on about 1640 compounds, making the model very rigorous and robust. The model is validated using a 10-fold cross-validation on a dataset of 883 compounds for the aqueous solubility prediction.A comparison with the general solubility equation (GSE) suggests that the SCRATCH predicted aqueous solubilities have a slightly greater average absolute error. This could result from the fact that SCRATCH uses two predicted parameters whereas the GSE utilizes one measured property, the melting point. Although the GSE is simpler to use, the drawback of requiring an experimental melting point is overcome in SCRATCH which can predict the aqueous solubility of a compound based solely on its structure and no experimental values.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Pharmaceutics - Volume 385, Issues 1–2, 29 January 2010, Pages 1–5
نویسندگان
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