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...

Covalent organic frameworks have been prepared in sustainable solvents by a solvothermal method, and their porosity crystallinity were predicted using QSPR machine learning approaches.

Abstract Topological index is a numerical value associated with chemical constitution for correlation of structure various physical properties, reactivity or biological activity. In this work, some new indices based on neighborhood degree sum nodes are proposed. To make the computation novel convenient, an algorithm designed. Quantitative property relationship (QSPR) study good statistical meth...

Drugs acting on the central nervous system (CNS) have to cross the blood-brain barrier (BBB) in order to perform their pharmacological actions. Passive BBB diffusion can be partially expressed by the blood/ brain partition coefficient (logBB). As the experimental evaluation of logBB is time and cost consuming, theoretical methods such as quantitative structure-property relationships (QSPR) can ...

A quantitative structure-property relationship (QSPR) was used to design model protein sequences that fold repeatedly and relatively rapidly to stable target structures. The specific model was a 125-residue heteropolymer chain subject to Monte Carlo dynamics on a simple cubic lattice. The QSPR was derived from an analysis of a database of 200 sequences by a statistical method that uses a geneti...

Various aspects associated with the use of the TRC-QSPR method (Shacham et al., Ind. Eng. Chem. Res. 49, 900-912, 2010, Ref. [1]) for the prediction of vapor pressure are investigated using a test set of 12 compounds from the nalkane series. This test set is used to check the consistency of the parameter values of the Wagner and Riedel equations and the resulting vapor pressure values in the fu...

Aqueous solubility of a drug/drug candidate is essential data in drug discovery, and an in silico method for predicting the aqueous solubility of drug candidates provides a valuable tool to speed up the process of drug discovery and development. This paper describes a simple quantitative structure property relationship (QSPR) model for predicting the aqueous solubility of drugs which is validat...

in this paper, a novel topological index, named m-index, is introduced based on expanded form of the wiener matrix. for constructing this index the atomic characteristics and the interaction of the vertices in a molecule are taken into account. the usefulness of the m-index is demonstrated by several qspr/qsar models for different physico-chemical properties and biological activities of a large...

In this article, at first, a quantitative structure–property relationship (QSPR) model for estimation of the normal boiling point of liquid amines is developed. QSPR study based multiple linear regression was applied to predict the boiling points of primary, secondary and tertiary amines. The geometry of all amines was optimized by the semi-empirical method AM1 and used to calculate different t...

The Molecular Operating Environment software (MOE) is used to construct a series of benzoxazine monomers for which a variety of parameters relating to the structures (e.g. water accessible surface area, negative van der Waals surface area, hydrophobic volume and the sum of atomic polarizabilities, etc.) are obtained and quantitative structure property relationships (QSPR) models are formulated....