QSPR designer – a program to design and evaluate QSPR models. Case study on pKaprediction
نویسندگان
چکیده
منابع مشابه
QSPR designer – a program to design and evaluate QSPR models. Case study on pKa prediction
Nowadays, a large amount of experimental and predicted data about the 3D structure of organic molecules and biomolecules is available. Advanced computational methods and high performance computers allow us to obtain large sets of descriptors that can be used to estimate physicochemical properties. It is often of interest to study the correlations between descriptors and properties using multili...
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In this paper we report an attempt to apply the QSPR approach for the analysis of data for mixtures. This is an extension of the conventional QSPR approach to the analysis of data for single molecules. The QSPR methodology was applied to a data set of experimental measured density of binary liquid mixtures compiled from the literature. The present study is aimed to develop models to predict the...
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Classical quantitative structure-properties relationship (QSPR) statistical techniques unavoidably present an inherent paradoxical computational context. They rely on the definition of a Gram matrix in descriptor spaces, which is used afterwards to reduce the original dimension via several possible kinds of algebraic manipulations. From there, effective models for the computation of unknown pro...
متن کاملQSPR Using MOLGEN-QSPR: The Example of Haloalkane Boiling Points
MOLGEN-QSPR is a software newly developed for use in quantitative structure property relationships (QSPR) work. It allows to import, to manually edit, or to generate chemical structures, to detect duplicate structures, to import or to manually input property values, to calculate the values of a broad pool of molecular descriptors, to establish QSPR equations (models), and using such models to p...
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By means of the new software MOLGEN-QSPR, a multilinear regression model for the boiling points of lower fluoroalkanes is established. The model is based exclusively on simple descriptors derived directly from molecular structure and nevertheless describes a broader set of data more precisely than previous attempts that used either more demanding (quantum chemical) descriptors or more demanding...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2011
ISSN: 1758-2946
DOI: 10.1186/1758-2946-3-s1-p16