Quantitative structure-property relationships (QSPRs) for estimating a dimensionless Henry's Law constant of organic compounds at 25 degrees C were developed based on a fuzzy ARTMAP and back-propagation neural networks using a heterogeneous set of 495 organic compounds. A set of molecular descriptors developed from PM3 semiempirical MO-theory and topological descriptors (second-order molecular ...

Oral bioavailability of a drug compound is the significant property for potential drug candidates. Measuring this property can be costly and time-consuming. Quantitative structure-property relationships (QSPRs) are used to estimate the percentage of oral bioavailability, and they are an attractive alternative to experimental measurements. A data set of 217 drug and drug-like compounds with meas...

the quantitative structure-property relationship (qspr) method is used to develop the correlation between structures of refrigerants (198 compounds) and their critical temperature. molecular descriptors calculated from structure alone were used to represent molecular structures. a subset of the calculated descriptors selected using a genetic algorithm (ga) was used in the qspr model development...

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....

A phenomenological study of solubility has been conducted using a combination of quantitative structure-property relationship (QSPR) and principal component analysis (PCA). A solubility database of 4540 experimental data points was used that utilized available experimental data into a matrix of 154 solvents times 397 solutes. Methodology in which QSPR and PCA are combined was developed to predi...

Quantitative structure-property relationship (QSPR) models for the flash points of 758 organic compounds are developed using geometrical, topological, quantum mechanical and electronic descriptors calculated by CODESSA PRO software. Multilinear regression models link the structures to their reported flash point values. We also report a nonlinear model based on an artificial neural network. The ...

Quantitative Structure-Property Relationships (QSPR) are predictive methods of macroscopic properties of substances based on their only molecular structures. If these methods were initially mainly devoted to biology and toxicology, they are nowadays increasingly used for the prediction of physico-chemical properties. In the framework of the European REACH regulation (2006), their developments a...

Quantitative structure-activity relationship (QSAR) modeling pertains to the construction of predictive models of biological activities as a function of structural and molecular information of a compound library. The concept of QSAR has typically been used for drug discovery and development and has gained wide applicability for correlating molecular information with not only biological activiti...

Self-assembled nano-micelles of amphiphilic polymers represent a novel anticancer drug delivery system. However, their full clinical utilization remains challenging because the quantitative structure-property relationship (QSPR) between the polymer structure and the efficacy of micelles as a drug carrier is poorly understood. Here, we developed a series of QSPR models to account for the drug lo...

The spectral moments of the edge adjacency matrix recently have been successfully employed in quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) studies of alkanes, alkyl halides, benzyl alcohols, and cycloalkanes.1-3 In this work we examined spectral moments of the edge adjacency matrix of benzenoid hydrocarbons. We designed combinatoria...