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...

Development of Quantitative Structure Property Relationships (QSPR) for property prediction, targeted for a particular applicability domain (AD), and definition of the AD boundaries are considered. The AD is defined in terms of the target compound (for which a property has to be predicted) belonging to a homologous series and including carbon atoms above a particular number. If the target compo...

In this chapter, the application of computational techniques in environmental exposure assessment was described. The most important groups of these techniques are Multimedia Mass-balance (MM) modelling and Quantitative Structure-Activity/Structure-Property Relationships (QSAR/QSPR) modelling. Multimedia Mass-balance models have been widely utilized for studying Long-Range Transport Potential (L...

Optimal descriptors calculated with Simplified Molecular Input Line Entry System (SMILES) notation have been used in quantitative structure-property relationships (QSPR) of half-wave potential of N-benzylsalicylthioamides. The QSPR developed is one-variable model based on the optimal descriptors calculated with the Monte Carlo method. The approach has been checked up with three random splits in...

It is well known that the chemical behavior of a compound is dependent upon the structure of itsmolecules. Quantitative structure – activity relationship (QSAR) studies and quantitative structure –property relationship (QSPR) studies are active areas of chemical research that focus on the nature ofthis dependency. Topological indices are the numerical value associated with chemical constitution...

it is well known that the chemical behavior of a compound is dependent upon the structure of itsmolecules. quantitative structure – activity relationship (qsar) studies and quantitative structure –property relationship (qspr) studies are active areas of chemical research that focus on the nature ofthis dependency. topological indices are the numerical value associated with chemical constitution...

The Particle Swarm Optimization (PSO) and Support Vector Machines (SVMs) approaches are used for predicting the thermodynamic parameters for the 1:1 inclusion complexation of chiral guests with beta-cyclodextrin. A PSO is adopted for descriptor selection in the quantitative structure-property relationships (QSPR) of a dataset of 74 chiral guests due to its simplicity, speed, and consistency. Th...

Establishing relationships between the chemical structures and their activities or properties are crucial to achieve a goal, doing better and fewer experiments. The quantitative description of the relations is the so-called quantitative structureactivity/property relationships (QSAR and QSPR) [Gedeck et al. 2008, Yap et al. 2007]. QSAR studies express the biological activity of compounds as a f...

Topological indices are the real number of a molecular structure obtained via molecular graph G. Topological indices are used for QSPR, QSAR and structural design in chemistry, nanotechnology, and pharmacology. Moreover, physicochemical properties such as the boiling point, the enthalpy of vaporization, and stability can be estimated by QSAR/QSPR models. In this study, the QSPR (Quantitative St...