منابع مشابه
QSPR 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...
متن کاملQSPR Using MOLGEN-QSPR: The Challenge of Fluoroalkane Boiling Points
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...
متن کاملApplication of QSPR to Mixtures
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...
متن کاملQSPR Analysis of Flash Points
A quantitative structure property relationship study of the flash point of a diverse set of 271 compounds provided a general three-parameter QSPR model (R(2) = 0.9020, R(2)(cv) = 0.8985, s = 16.1). Use of the experimental boiling point as a descriptor gives a three-descriptor equation with R(2) = 0.9529. Use of the boiling point predicted by a four-parameter reported relationship gives a three-...
متن کاملQSPR 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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ژورنال
عنوان ژورنال: Siberian Journal of Life Sciences and Agriculture
سال: 2020
ISSN: 2658-6657,2658-6649
DOI: 10.12731/2658-6649-2020-12-1-92-97